ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate

C13H17N3O4 — CID 66738744

IUPACethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H17N3O4/c1-2-20-13(17)15-8-7-11(9-15)14-10-3-5-12(6-4-10)16(18)19/h3-6,11,14H,2,7-9H2,1H3/t11-/m0/s1
InChIKeyKNAFIEKNKXHENR-NSHDSACASA-N
MW279.30 g/mol
LogP2.24
Rot. Bonds4

About ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate

ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate (PubChem CID 66738744) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
PubChem CID66738744
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Nameethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H17N3O4/c1-2-20-13(17)15-8-7-11(9-15)14-10-3-5-12(6-4-10)16(18)19/h3-6,11,14H,2,7-9H2,1H3/t11-/m0/s1
InChIKeyKNAFIEKNKXHENR-NSHDSACASA-N
XLogP2.24
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.24
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

tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[4-[(4-nitrobenzoyl)amino]butanoylamino]piperidine-1-carboxylate
CID 39611721
ethyl 1-[(4-nitrophenyl)carbamoyl]piperidine-4-carboxylate
CID 2943790
ethyl 4-[[N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111064855
ethyl 4-[4-(cyanomethyl)anilino]piperidine-1-carboxylate
CID 43786390
1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 118060499
ethyl 4-(2-methyl-6-nitroanilino)piperidine-1-carboxylate
CID 22380652
ethyl 4-[4-(methoxymethyl)anilino]piperidine-1-carboxylate
CID 119050059
ethyl 4-[4-(butanoylamino)anilino]piperidine-1-carboxylate
CID 112984321
1-[(3S)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131333
1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131332

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate (CID 66738744) is ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate is CCOC(=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate?
The InChIKey is KNAFIEKNKXHENR-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-20-13(17)15-8-7-11(9-15)14-10-3-5-12(6-4-10)16(18)19/h3-6,11,14H,2,7-9H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate?
ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66738744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).