(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid

C21H24N4O7 — CID 161304880

IUPAC(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1.O=C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C11H13N3O3.C10H11NO4/c15-11(10-2-1-7-12-10)13-8-3-5-9(6-4-8)14(16)17;12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h3-6,10,12H,1-2,7H2,(H,13,15);1-5H,6-7H2,(H,11,14)(H,12,13)/t10-;/m0./s1
InChIKeyVICOIDBHGVJOPN-PPHPATTJSA-N
MW444.44 g/mol
LogP2.28
Rot. Bonds7

About (2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid

(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid (PubChem CID 161304880) has the molecular formula C21H24N4O7 and a molecular weight of 444.44 g/mol. Its IUPAC name is (2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid.

Molecular Properties

Compound Name(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid
PubChem CID161304880
Molecular FormulaC21H24N4O7
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Name(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1.O=C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C11H13N3O3.C10H11NO4/c15-11(10-2-1-7-12-10)13-8-3-5-9(6-4-8)14(16)17;12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h3-6,10,12H,1-2,7H2,(H,13,15);1-5H,6-7H2,(H,11,14)(H,12,13)/t10-;/m0./s1
InChIKeyVICOIDBHGVJOPN-PPHPATTJSA-N
XLogP2.28
TPSA159.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 121235183
benzyl N-[(4S)-5-(4-nitro-N-(2-phenoxyacetyl)anilino)-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentyl]carbamate
CID 54063601
benzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate
CID 57024973
benzyl N-(4-nitroanilino)carbamate
CID 101274161
(2S)-N-phenylpiperidine-2-carboxamide;hydrochloride
CID 68574355
2-[4-[[(2R)-pyrrolidine-2-carbonyl]amino]phenoxy]acetic acid
CID 104901157
3-[4-(pyrrolidine-2-carbonylamino)phenyl]propanoic acid
CID 115339993
(2R)-N-[4-(aminomethyl)phenyl]pyrrolidine-2-carboxamide
CID 143190903
2-[4-[[(2R)-piperidine-2-carbonyl]amino]phenoxy]acetic acid
CID 104913965
N-[4-(ethoxymethyl)phenyl]pyrrolidine-2-carboxamide
CID 71987055
(2S)-2-amino-N-(4-nitrophenyl)-3-phenylpropanamide;(2S)-2-amino-3-phenylpropanoic acid;4-[[(1S)-1-carboxyethyl]amino]-4-oxobutanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 158924550
N-(4-aminophenyl)pyrrolidine-2-carboxamide
CID 22034800

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid?
The IUPAC name of (2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid (CID 161304880) is (2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid.
What is the SMILES notation for (2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid?
The canonical SMILES for (2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid is O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1.O=C(O)CNC(=O)OCc1ccccc1.
What is the InChIKey of (2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid?
The InChIKey is VICOIDBHGVJOPN-PPHPATTJSA-N. The full InChI is InChI=1S/C11H13N3O3.C10H11NO4/c15-11(10-2-1-7-12-10)13-8-3-5-9(6-4-8)14(16)17;12-9(13)6-11-10(14)15-7-8-4-2-1-3-5-8/h3-6,10,12H,1-2,7H2,(H,13,15);1-5H,6-7H2,(H,11,14)(H,12,13)/t10-;/m0./s1.
What are the key properties of (2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid?
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid has a molecular weight of 444.44 g/mol, XLogP of 2.28, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid is sourced from PubChem (CID 161304880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).