methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate

C19H20N2O5 — CID 1311432

IUPACmethyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)N[C@H](C)CCc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O5/c1-13(8-9-14-6-4-3-5-7-14)20-18(22)15-10-16(19(23)26-2)12-17(11-15)21(24)25/h3-7,10-13H,8-9H2,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeyAWSGZCGUYDNFRE-CYBMUJFWSA-N
MW356.38 g/mol
LogP3.13
Rot. Bonds7

About methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate

methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate (PubChem CID 1311432) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate
PubChem CID1311432
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namemethyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)N[C@H](C)CCc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O5/c1-13(8-9-14-6-4-3-5-7-14)20-18(22)15-10-16(19(23)26-2)12-17(11-15)21(24)25/h3-7,10-13H,8-9H2,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeyAWSGZCGUYDNFRE-CYBMUJFWSA-N
XLogP3.13
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.13
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

methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
4-[(4-nitrobenzoyl)amino]-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 7372197
methyl 3-[[cyclopropyl(phenyl)methyl]carbamoyl]-5-nitrobenzoate
CID 42929266
methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
CID 18285725
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571
methyl 3-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]-5-nitrobenzoate
CID 46561428
methyl 3-nitro-5-[[[2-(4-phenylmethoxyphenoxy)acetyl]amino]carbamoyl]benzoate
CID 5000417
methyl (2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 14122702
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833
methyl 3-[[3-(2-methylpropanoylamino)phenyl]carbamoyl]-5-nitrobenzoate
CID 46412308
3,5-diethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 46853566

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate?
The IUPAC name of methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate (CID 1311432) is methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate is COC(=O)c1cc(C(=O)N[C@H](C)CCc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate?
The InChIKey is AWSGZCGUYDNFRE-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-13(8-9-14-6-4-3-5-7-14)20-18(22)15-10-16(19(23)26-2)12-17(11-15)21(24)25/h3-7,10-13H,8-9H2,1-2H3,(H,20,22)/t13-/m1/s1.
What are the key properties of methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate?
methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate has a molecular weight of 356.38 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 1311432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).