benzyl N-[(Z)-3-amino-1-(5-fluoro-2-propylphenyl)-2-methyl-3-oxoprop-1-enyl]carbamate

C21H23FN2O3 — CID 143317395

IUPACbenzyl N-[(Z)-3-amino-1-(5-fluoro-2-propylphenyl)-2-methyl-3-oxoprop-1-enyl]carbamate
SMILESCCCc1ccc(F)cc1/C(NC(=O)OCc1ccccc1)=C(\C)C(N)=O
InChIInChI=1S/C21H23FN2O3/c1-3-7-16-10-11-17(22)12-18(16)19(14(2)20(23)25)24-21(26)27-13-15-8-5-4-6-9-15/h4-6,8-12H,3,7,13H2,1-2H3,(H2,23,25)(H,24,26)/b19-14-
InChIKeyKHFHNGBXZBKJND-RGEXLXHISA-N
MW370.42 g/mol
LogP3.92
Rot. Bonds7

About benzyl N-[(Z)-3-amino-1-(5-fluoro-2-propylphenyl)-2-methyl-3-oxoprop-1-enyl]carbamate

benzyl N-[(Z)-3-amino-1-(5-fluoro-2-propylphenyl)-2-methyl-3-oxoprop-1-enyl]carbamate (PubChem CID 143317395) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is benzyl N-[(Z)-3-amino-1-(5-fluoro-2-propylphenyl)-2-methyl-3-oxoprop-1-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(Z)-3-amino-1-(5-fluoro-2-propylphenyl)-2-methyl-3-oxoprop-1-enyl]carbamate
PubChem CID143317395
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Namebenzyl N-[(Z)-3-amino-1-(5-fluoro-2-propylphenyl)-2-methyl-3-oxoprop-1-enyl]carbamate
SMILESCCCc1ccc(F)cc1/C(NC(=O)OCc1ccccc1)=C(\C)C(N)=O
InChIInChI=1S/C21H23FN2O3/c1-3-7-16-10-11-17(22)12-18(16)19(14(2)20(23)25)24-21(26)27-13-15-8-5-4-6-9-15/h4-6,8-12H,3,7,13H2,1-2H3,(H2,23,25)(H,24,26)/b19-14-
InChIKeyKHFHNGBXZBKJND-RGEXLXHISA-N
XLogP3.92
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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benzyl N-[(Z)-1-phenylbut-1-enyl]carbamate
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benzyl N-[(2-methylphenyl)methyl]carbamate
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benzyl N-[(2R)-1-amino-2-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 56990044
(4S)-2-(4-fluoro-2-methylphenyl)-4-(phenylmethoxycarbonylamino)-4-prop-2-enylpyridine-1-carboxylic acid
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3-(2,5-Difluorophenyl)-3-(phenylmethoxycarbonylamino)prop-2-enoic acid
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1-(3-Fluorophenyl)cyclobutanecarbamic acid, benzyl ester
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methyl (Z)-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate
CID 164523255
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CID 164523260

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(Z)-3-amino-1-(5-fluoro-2-propylphenyl)-2-methyl-3-oxoprop-1-enyl]carbamate?
The IUPAC name of benzyl N-[(Z)-3-amino-1-(5-fluoro-2-propylphenyl)-2-methyl-3-oxoprop-1-enyl]carbamate (CID 143317395) is benzyl N-[(Z)-3-amino-1-(5-fluoro-2-propylphenyl)-2-methyl-3-oxoprop-1-enyl]carbamate.
What is the SMILES notation for benzyl N-[(Z)-3-amino-1-(5-fluoro-2-propylphenyl)-2-methyl-3-oxoprop-1-enyl]carbamate?
The canonical SMILES for benzyl N-[(Z)-3-amino-1-(5-fluoro-2-propylphenyl)-2-methyl-3-oxoprop-1-enyl]carbamate is CCCc1ccc(F)cc1/C(NC(=O)OCc1ccccc1)=C(\C)C(N)=O.
What is the InChIKey of benzyl N-[(Z)-3-amino-1-(5-fluoro-2-propylphenyl)-2-methyl-3-oxoprop-1-enyl]carbamate?
The InChIKey is KHFHNGBXZBKJND-RGEXLXHISA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-3-7-16-10-11-17(22)12-18(16)19(14(2)20(23)25)24-21(26)27-13-15-8-5-4-6-9-15/h4-6,8-12H,3,7,13H2,1-2H3,(H2,23,25)(H,24,26)/b19-14-.
What are the key properties of benzyl N-[(Z)-3-amino-1-(5-fluoro-2-propylphenyl)-2-methyl-3-oxoprop-1-enyl]carbamate?
benzyl N-[(Z)-3-amino-1-(5-fluoro-2-propylphenyl)-2-methyl-3-oxoprop-1-enyl]carbamate has a molecular weight of 370.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(Z)-3-amino-1-(5-fluoro-2-propylphenyl)-2-methyl-3-oxoprop-1-enyl]carbamate is sourced from PubChem (CID 143317395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).