[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;aniline;tert-butyl N-[3-fluoro-2-(hydroxymethyl)prop-2-enyl]carbamate;[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl] 2-phenylacetate;methane;hydrochloride

C58H82ClF4N5O11 — CID 158767910

IUPAC[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;aniline;tert-butyl N-[3-fluoro-2-(hydroxymethyl)prop-2-enyl]carbamate;[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl] 2-phenylacetate;methane;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)NCC(=CF)CO.CC(C)(C)OC(=O)NCC(=CF)COC(=O)Cc1ccccc1.Cl.NC/C(=C/F)COC(=O)Cc1ccccc1.NC/C(=C\F)COC(=O)Cc1ccccc1.Nc1ccccc1
InChIInChI=1S/C17H22FNO4.2C12H14FNO2.C9H16FNO3.C6H7N.2CH4.ClH/c1-17(2,3)23-16(21)19-11-14(10-18)12-22-15(20)9-13-7-5-4-6-8-13;2*13-7-11(8-14)9-16-12(15)6-10-4-2-1-3-5-10;1-9(2,3)14-8(13)11-5-7(4-10)6-12;7-6-4-2-1-3-5-6;;;/h4-8,10H,9,11-12H2,1-3H3,(H,19,21);2*1-5,7H,6,8-9,14H2;4,12H,5-6H2,1-3H3,(H,11,13);1-5H,7H2;2*1H4;1H/b;11-7+;11-7-;;;;;
InChIKeyUXDGTGPDFFWOCK-QUTFWVBWSA-N
MW1136.76 g/mol
LogP10.64
Rot. Bonds19

About [(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;aniline;tert-butyl N-[3-fluoro-2-(hydroxymethyl)prop-2-enyl]carbamate;[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl] 2-phenylacetate;methane;hydrochloride

[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;aniline;tert-butyl N-[3-fluoro-2-(hydroxymethyl)prop-2-enyl]carbamate;[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl] 2-phenylacetate;methane;hydrochloride (PubChem CID 158767910) has the molecular formula C58H82ClF4N5O11 and a molecular weight of 1136.76 g/mol. Its IUPAC name is [(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;aniline;tert-butyl N-[3-fluoro-2-(hydroxymethyl)prop-2-enyl]carbamate;[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl] 2-phenylacetate;methane;hydrochloride.

Molecular Properties

Compound Name[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;aniline;tert-butyl N-[3-fluoro-2-(hydroxymethyl)prop-2-enyl]carbamate;[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl] 2-phenylacetate;methane;hydrochloride
PubChem CID158767910
Molecular FormulaC58H82ClF4N5O11
Molecular Weight1136.76 g/mol
Exact Mass1135.56
IUPAC Name[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;aniline;tert-butyl N-[3-fluoro-2-(hydroxymethyl)prop-2-enyl]carbamate;[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl] 2-phenylacetate;methane;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)NCC(=CF)CO.CC(C)(C)OC(=O)NCC(=CF)COC(=O)Cc1ccccc1.Cl.NC/C(=C/F)COC(=O)Cc1ccccc1.NC/C(=C\F)COC(=O)Cc1ccccc1.Nc1ccccc1
InChIInChI=1S/C17H22FNO4.2C12H14FNO2.C9H16FNO3.C6H7N.2CH4.ClH/c1-17(2,3)23-16(21)19-11-14(10-18)12-22-15(20)9-13-7-5-4-6-8-13;2*13-7-11(8-14)9-16-12(15)6-10-4-2-1-3-5-10;1-9(2,3)14-8(13)11-5-7(4-10)6-12;7-6-4-2-1-3-5-6;;;/h4-8,10H,9,11-12H2,1-3H3,(H,19,21);2*1-5,7H,6,8-9,14H2;4,12H,5-6H2,1-3H3,(H,11,13);1-5H,7H2;2*1H4;1H/b;11-7+;11-7-;;;;;
InChIKeyUXDGTGPDFFWOCK-QUTFWVBWSA-N
XLogP10.64
TPSA253.85 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001136.76
LogP ≤ 510.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;aniline;tert-butyl N-[3-fluoro-2-(hydroxymethyl)prop-2-enyl]carbamate;[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl] 2-phenylacetate;methane;hydrochloride with MolForge

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Related Compounds

tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate
CID 10981687
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200
tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate
CID 170972374
tert-butyl N-[(Z)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;(E)-3-fluoro-2-[(2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl)oxymethyl]prop-2-en-1-amine;hydrochloride
CID 160511754
4-[(Z)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 146417752
4-[(E)-3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]benzoic acid
CID 153384791
2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
[(E)-3-phenylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386708
tert-butyl N-[2-[(4-cyanophenoxy)methyl]-3-fluoroprop-2-enyl]carbamate
CID 175001507
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
2-[[4-[4-[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoxy]phenyl]-1-bicyclo[2.2.2]octanyl]oxy]acetic acid
CID 146623640
1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-N-tert-butylpyrrole-3-carboxamide;tert-butyl N-[(E)-2-[[3-(tert-butylcarbamoyl)pyrrol-1-yl]methyl]-3-fluoroprop-2-enyl]carbamate
CID 163991276

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;aniline;tert-butyl N-[3-fluoro-2-(hydroxymethyl)prop-2-enyl]carbamate;[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl] 2-phenylacetate;methane;hydrochloride?
The IUPAC name of [(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;aniline;tert-butyl N-[3-fluoro-2-(hydroxymethyl)prop-2-enyl]carbamate;[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl] 2-phenylacetate;methane;hydrochloride (CID 158767910) is [(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;aniline;tert-butyl N-[3-fluoro-2-(hydroxymethyl)prop-2-enyl]carbamate;[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl] 2-phenylacetate;methane;hydrochloride.
What is the SMILES notation for [(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;aniline;tert-butyl N-[3-fluoro-2-(hydroxymethyl)prop-2-enyl]carbamate;[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl] 2-phenylacetate;methane;hydrochloride?
The canonical SMILES for [(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;aniline;tert-butyl N-[3-fluoro-2-(hydroxymethyl)prop-2-enyl]carbamate;[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl] 2-phenylacetate;methane;hydrochloride is C.C.CC(C)(C)OC(=O)NCC(=CF)CO.CC(C)(C)OC(=O)NCC(=CF)COC(=O)Cc1ccccc1.Cl.NC/C(=C/F)COC(=O)Cc1ccccc1.NC/C(=C\F)COC(=O)Cc1ccccc1.Nc1ccccc1.
What is the InChIKey of [(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;aniline;tert-butyl N-[3-fluoro-2-(hydroxymethyl)prop-2-enyl]carbamate;[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl] 2-phenylacetate;methane;hydrochloride?
The InChIKey is UXDGTGPDFFWOCK-QUTFWVBWSA-N. The full InChI is InChI=1S/C17H22FNO4.2C12H14FNO2.C9H16FNO3.C6H7N.2CH4.ClH/c1-17(2,3)23-16(21)19-11-14(10-18)12-22-15(20)9-13-7-5-4-6-8-13;2*13-7-11(8-14)9-16-12(15)6-10-4-2-1-3-5-10;1-9(2,3)14-8(13)11-5-7(4-10)6-12;7-6-4-2-1-3-5-6;;;/h4-8,10H,9,11-12H2,1-3H3,(H,19,21);2*1-5,7H,6,8-9,14H2;4,12H,5-6H2,1-3H3,(H,11,13);1-5H,7H2;2*1H4;1H/b;11-7+;11-7-;;;;;.
What are the key properties of [(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;aniline;tert-butyl N-[3-fluoro-2-(hydroxymethyl)prop-2-enyl]carbamate;[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl] 2-phenylacetate;methane;hydrochloride?
[(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;aniline;tert-butyl N-[3-fluoro-2-(hydroxymethyl)prop-2-enyl]carbamate;[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl] 2-phenylacetate;methane;hydrochloride has a molecular weight of 1136.76 g/mol, XLogP of 10.64, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl] 2-phenylacetate;aniline;tert-butyl N-[3-fluoro-2-(hydroxymethyl)prop-2-enyl]carbamate;[3-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enyl] 2-phenylacetate;methane;hydrochloride is sourced from PubChem (CID 158767910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).