tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate

C21H32N2O4 — CID 10981687

IUPACtert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C(\CNC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C21H32N2O4/c1-20(2,3)26-18(24)22-13-12-17(14-16-10-8-7-9-11-16)15-23-19(25)27-21(4,5)6/h7-12H,13-15H2,1-6H3,(H,22,24)(H,23,25)/b17-12-
InChIKeyNCEMWAKTPRDOMD-ATVHPVEESA-N
MW376.50 g/mol
LogP4.20
Rot. Bonds6

About tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate

tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate (PubChem CID 10981687) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate
PubChem CID10981687
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nametert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C(\CNC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C21H32N2O4/c1-20(2,3)26-18(24)22-13-12-17(14-16-10-8-7-9-11-16)15-23-19(25)27-21(4,5)6/h7-12H,13-15H2,1-6H3,(H,22,24)(H,23,25)/b17-12-
InChIKeyNCEMWAKTPRDOMD-ATVHPVEESA-N
XLogP4.20
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-[[(Z)-1-phenylbut-2-en-2-yl]amino]carbamate
CID 21186039
tert-butyl N-[3-fluoro-2-[(4-phenylphenoxy)methyl]prop-2-enyl]carbamate
CID 160720200
tert-butyl N-[2-oxo-2-[4-(3-phenylpropanoylamino)anilino]ethyl]carbamate
CID 108916974
tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate
CID 170972374
(Z)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbut-2-enoic acid
CID 15408414
tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
[(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
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate (CID 10981687) is tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C(\CNC(=O)OC(C)(C)C)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate?
The InChIKey is NCEMWAKTPRDOMD-ATVHPVEESA-N. The full InChI is InChI=1S/C21H32N2O4/c1-20(2,3)26-18(24)22-13-12-17(14-16-10-8-7-9-11-16)15-23-19(25)27-21(4,5)6/h7-12H,13-15H2,1-6H3,(H,22,24)(H,23,25)/b17-12-.
What are the key properties of tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate?
tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate has a molecular weight of 376.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]carbamate is sourced from PubChem (CID 10981687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).