methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate

C12H14N2O6 — CID 11822081

IUPACmethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O6/c1-8(11(15)19-2)13-12(16)20-7-9-3-5-10(6-4-9)14(17)18/h3-6,8H,7H2,1-2H3,(H,13,16)/t8-/m1/s1
InChIKeyTYOXEKFWLAHRDV-MRVPVSSYSA-N
MW282.25 g/mol
LogP1.38
Rot. Bonds5

About methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate

methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate (PubChem CID 11822081) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
PubChem CID11822081
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namemethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N2O6/c1-8(11(15)19-2)13-12(16)20-7-9-3-5-10(6-4-9)14(17)18/h3-6,8H,7H2,1-2H3,(H,13,16)/t8-/m1/s1
InChIKeyTYOXEKFWLAHRDV-MRVPVSSYSA-N
XLogP1.38
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.38
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

(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
dimethyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanedioate
CID 57362522
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
CID 88718292
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
benzyl N-[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71381317
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate (CID 11822081) is methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate is COC(=O)[C@@H](C)NC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate?
The InChIKey is TYOXEKFWLAHRDV-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-8(11(15)19-2)13-12(16)20-7-9-3-5-10(6-4-9)14(17)18/h3-6,8H,7H2,1-2H3,(H,13,16)/t8-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate?
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate has a molecular weight of 282.25 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate is sourced from PubChem (CID 11822081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).