tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate

C19H25FN2O3 — CID 52782573

IUPACtert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate
SMILESC#CCN(Cc1ccc(F)cc1)C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H25FN2O3/c1-5-13-22(14-15-8-10-16(20)11-9-15)17(23)7-6-12-21-18(24)25-19(2,3)4/h1,8-11H,6-7,12-14H2,2-4H3,(H,21,24)
InChIKeyVHSCCUMHYKQKJD-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.09
Rot. Bonds7

About tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate

tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate (PubChem CID 52782573) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate
PubChem CID52782573
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Nametert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate
SMILESC#CCN(Cc1ccc(F)cc1)C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H25FN2O3/c1-5-13-22(14-15-8-10-16(20)11-9-15)17(23)7-6-12-21-18(24)25-19(2,3)4/h1,8-11H,6-7,12-14H2,2-4H3,(H,21,24)
InChIKeyVHSCCUMHYKQKJD-UHFFFAOYSA-N
XLogP3.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
tert-butyl N-[4-(dipropylamino)-4-oxobutyl]carbamate
CID 24689070
tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate
CID 178019449
tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 140823909
tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
3,4,5-triethoxy-N-[(4-fluorophenyl)methyl]-N-prop-2-ynylbenzamide
CID 52780861
N-[(4-fluorophenyl)methyl]-N-prop-2-ynylpyridine-4-carboxamide
CID 52780863
tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate
CID 87779571
tert-butyl N-[3-amino-2-[(4-fluorophenyl)methyl-methylamino]propyl]carbamate
CID 102729687
N-[(4-fluorophenyl)methyl]-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]acetamide
CID 56539040
tert-butyl N-[4-[ethyl(thiophen-2-ylmethyl)amino]-4-oxobutyl]carbamate
CID 134029504

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate (CID 52782573) is tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate is C#CCN(Cc1ccc(F)cc1)C(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate?
The InChIKey is VHSCCUMHYKQKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O3/c1-5-13-22(14-15-8-10-16(20)11-9-15)17(23)7-6-12-21-18(24)25-19(2,3)4/h1,8-11H,6-7,12-14H2,2-4H3,(H,21,24).
What are the key properties of tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate has a molecular weight of 348.42 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 52782573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).