ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate

C20H22N2O5 — CID 9296949

IUPACethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N[C@@H](CC)c2ccc(C)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O5/c1-4-18(14-8-6-13(3)7-9-14)21-19(23)15-10-16(20(24)27-5-2)12-17(11-15)22(25)26/h6-12,18H,4-5H2,1-3H3,(H,21,23)/t18-/m0/s1
InChIKeyPZEVCOIHCUIVBM-SFHVURJKSA-N
MW370.41 g/mol
LogP3.96
Rot. Bonds7

About ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate

ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate (PubChem CID 9296949) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
PubChem CID9296949
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Nameethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N[C@@H](CC)c2ccc(C)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O5/c1-4-18(14-8-6-13(3)7-9-14)21-19(23)15-10-16(20(24)27-5-2)12-17(11-15)22(25)26/h6-12,18H,4-5H2,1-3H3,(H,21,23)/t18-/m0/s1
InChIKeyPZEVCOIHCUIVBM-SFHVURJKSA-N
XLogP3.96
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate
CID 112761901
ethyl 3-[[1-(4-chlorophenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
CID 18275979
ethyl (3R)-3-(4-methylphenyl)-3-[(3-nitrobenzoyl)amino]propanoate
CID 7310583
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
ethyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 8714399
4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide
CID 84999684
ethyl 3-(2-methylpropylcarbamoyl)-5-nitrobenzoate
CID 27539039
ethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate
CID 46475321
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836
ethyl 3-[1-(4-bromophenyl)propan-2-ylcarbamoyl]-5-nitrobenzoate
CID 55778546

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate (CID 9296949) is ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)N[C@@H](CC)c2ccc(C)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is PZEVCOIHCUIVBM-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-4-18(14-8-6-13(3)7-9-14)21-19(23)15-10-16(20(24)27-5-2)12-17(11-15)22(25)26/h6-12,18H,4-5H2,1-3H3,(H,21,23)/t18-/m0/s1.
What are the key properties of ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate?
ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 370.41 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 9296949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).