carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate

C12H13N3O5 — CID 91262224

IUPACcarbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate
SMILESNC(=O)OC(=O)C1CCCN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O5/c13-12(17)20-11(16)10-2-1-7-14(10)8-3-5-9(6-4-8)15(18)19/h3-6,10H,1-2,7H2,(H2,13,17)
InChIKeyLWOKOIXWEMGZAR-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.19
Rot. Bonds3

About carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate

carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate (PubChem CID 91262224) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namecarbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate
PubChem CID91262224
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Namecarbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate
SMILESNC(=O)OC(=O)C1CCCN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H13N3O5/c13-12(17)20-11(16)10-2-1-7-14(10)8-3-5-9(6-4-8)15(18)19/h3-6,10H,1-2,7H2,(H2,13,17)
InChIKeyLWOKOIXWEMGZAR-UHFFFAOYSA-N
XLogP1.19
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-cyclopropyl-1-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 68685984
2-methoxy-1-(4-nitrophenyl)pyrrolidine
CID 90244532
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
methyl 1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylate
CID 112649676
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
(3R)-1-(4-nitrophenyl)piperidine-3-carboxamide
CID 33114657
methyl 1-(3-ethoxy-5-nitrophenyl)pyrrolidine-2-carboxylate
CID 80743999
4-hydroxy-1-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 4844978
N-(diaminomethylidene)-1-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 146030168
(1S)-2,2,2-trifluoro-1-[(2S)-1-(4-nitrophenyl)pyrrolidin-2-yl]ethanol
CID 11380715
(2S)-1-(4-aminophenyl)pyrrolidine-2-carboxamide
CID 28822622
ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate
CID 115981674

Frequently Asked Questions

What is the IUPAC name of carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate (CID 91262224) is carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate is NC(=O)OC(=O)C1CCCN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate?
The InChIKey is LWOKOIXWEMGZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c13-12(17)20-11(16)10-2-1-7-14(10)8-3-5-9(6-4-8)15(18)19/h3-6,10H,1-2,7H2,(H2,13,17).
What are the key properties of carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate?
carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate has a molecular weight of 279.25 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 1-(4-nitrophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91262224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).