methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate

C19H19N3O5 — CID 51728439

IUPACmethyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c1-27-19(24)16-8-5-11-21(16)18(23)13-9-10-15(17(12-13)22(25)26)20-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16,20H,5,8,11H2,1H3/t16-/m1/s1
InChIKeyZPSCMQQGRZJDNY-MRXNPFEDSA-N
MW369.38 g/mol
LogP3.12
Rot. Bonds5

About methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate

methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 51728439) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate
PubChem CID51728439
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Namemethyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c1-27-19(24)16-8-5-11-21(16)18(23)13-9-10-15(17(12-13)22(25)26)20-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16,20H,5,8,11H2,1H3/t16-/m1/s1
InChIKeyZPSCMQQGRZJDNY-MRXNPFEDSA-N
XLogP3.12
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.12
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-anilino-3-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119651008
(4-anilino-3-nitrophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119562685
[1-(4-anilino-3-nitrobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802674
4-anilino-3-nitrobenzoic acid
CID 3824366
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
methyl (2R)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylate
CID 833629
(4-anilino-3-nitrophenyl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958345
(2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone
CID 24649923
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
methyl 1-(4-phenyldiazenylbenzoyl)pyrrolidine-2-carboxylate
CID 610761
(4-anilino-3-nitrophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637991
4-anilino-N-methyl-3-nitrobenzamide
CID 47122651

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate (CID 51728439) is methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(=O)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is ZPSCMQQGRZJDNY-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-27-19(24)16-8-5-11-21(16)18(23)13-9-10-15(17(12-13)22(25)26)20-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,16,20H,5,8,11H2,1H3/t16-/m1/s1.
What are the key properties of methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate?
methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 369.38 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-(4-anilino-3-nitrobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 51728439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).