prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate

C12H14N2O4 — CID 24867814

IUPACprop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate
SMILESC=CCOC(=O)N[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H14N2O4/c1-2-8-18-12(15)13-11(9-14(16)17)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,13,15)/t11-/m1/s1
InChIKeyRHGIEPVVQCJBOT-LLVKDONJSA-N
MW250.25 g/mol
LogP1.92
Rot. Bonds6

About prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate

prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate (PubChem CID 24867814) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate
PubChem CID24867814
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Nameprop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate
SMILESC=CCOC(=O)N[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H14N2O4/c1-2-8-18-12(15)13-11(9-14(16)17)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,13,15)/t11-/m1/s1
InChIKeyRHGIEPVVQCJBOT-LLVKDONJSA-N
XLogP1.92
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 166000765
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
prop-2-enyl N-[(2S)-1-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101336346
[nitro(phenyl)methyl] prop-2-enyl carbonate
CID 87148469
3-(4-fluoro-3-nitrophenyl)-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 52953006
(3S)-3-naphthalen-2-yl-3-(prop-2-enoxycarbonylamino)propanoic acid
CID 167739374
(2R)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 7015060
methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate
CID 89384806
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
prop-2-enyl N-(2-nitrophenyl)carbamate
CID 127503250
(3R)-4-oxo-3-phenyl-4-prop-2-enoxybutanoic acid
CID 97456126

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate?
The IUPAC name of prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate (CID 24867814) is prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate?
The canonical SMILES for prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate is C=CCOC(=O)N[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate?
The InChIKey is RHGIEPVVQCJBOT-LLVKDONJSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-8-18-12(15)13-11(9-14(16)17)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2,(H,13,15)/t11-/m1/s1.
What are the key properties of prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate?
prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate has a molecular weight of 250.25 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(1S)-2-nitro-1-phenylethyl]carbamate is sourced from PubChem (CID 24867814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).