methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate

C13H16N2O6 — CID 883976

IUPACmethyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
SMILESCOC[C@H](C)NC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c1-8(7-20-2)14-12(16)9-4-10(13(17)21-3)6-11(5-9)15(18)19/h4-6,8H,7H2,1-3H3,(H,14,16)/t8-/m0/s1
InChIKeyVRNCNFCVIZBIDN-QMMMGPOBSA-N
MW296.28 g/mol
LogP1.15
Rot. Bonds6

About methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate

methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate (PubChem CID 883976) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
PubChem CID883976
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Namemethyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
SMILESCOC[C@H](C)NC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c1-8(7-20-2)14-12(16)9-4-10(13(17)21-3)6-11(5-9)15(18)19/h4-6,8H,7H2,1-3H3,(H,14,16)/t8-/m0/s1
InChIKeyVRNCNFCVIZBIDN-QMMMGPOBSA-N
XLogP1.15
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitro-5-[[(2R)-4-phenylbutan-2-yl]carbamoyl]benzoate
CID 1311432
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
methyl 3-[[1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]-5-nitrobenzoate
CID 86846720
methyl 3-[[1-(4-ethylphenyl)-2-methylpropyl]carbamoyl]-5-nitrobenzoate
CID 18285725
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
1-O-methyl 3-O-[2-[[(2R)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 9230743
methyl 3-[[(1S)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]-5-nitrobenzoate
CID 8503256
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279
methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate
CID 11759213
2-methoxy-N-[(2R)-1-methoxypropan-2-yl]-5-nitrobenzamide
CID 30481637
methyl 3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]carbamoyl]-5-nitrobenzoate
CID 9262366

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate (CID 883976) is methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate is COC[C@H](C)NC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate?
The InChIKey is VRNCNFCVIZBIDN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-8(7-20-2)14-12(16)9-4-10(13(17)21-3)6-11(5-9)15(18)19/h4-6,8H,7H2,1-3H3,(H,14,16)/t8-/m0/s1.
What are the key properties of methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate?
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate has a molecular weight of 296.28 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 883976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).