3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide

C14H19N3O3 — CID 63140077

IUPAC3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCC1(C(=O)NCc2ccc([N+](=O)[O-])cc2)CCNC1
InChIInChI=1S/C14H19N3O3/c1-2-14(7-8-15-10-14)13(18)16-9-11-3-5-12(6-4-11)17(19)20/h3-6,15H,2,7-10H2,1H3,(H,16,18)
InChIKeyLUEFZFQZMMCYPJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.60
Rot. Bonds5

About 3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide

3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 63140077) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID63140077
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide
SMILESCCC1(C(=O)NCc2ccc([N+](=O)[O-])cc2)CCNC1
InChIInChI=1S/C14H19N3O3/c1-2-14(7-8-15-10-14)13(18)16-9-11-3-5-12(6-4-11)17(19)20/h3-6,15H,2,7-10H2,1H3,(H,16,18)
InChIKeyLUEFZFQZMMCYPJ-UHFFFAOYSA-N
XLogP1.60
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(4-bromophenyl)methyl]-3-ethylpyrrolidine-3-carboxamide
CID 55166669
3-ethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 63141479
3-ethyl-N-(1H-pyrrol-3-ylmethyl)pyrrolidine-3-carboxamide
CID 106384775
3-ethyl-N-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 55165134
3-ethyl-N-[[3-(hydroxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 107218375
3-ethyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 63130968
4-[[(4-ethylpiperidine-4-carbonyl)amino]methyl]benzoic acid
CID 63128895
3-ethyl-N-(furan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 63140952
N-[(2-bromophenyl)methyl]-3-ethylpyrrolidine-3-carboxamide
CID 63141717
3-ethyl-N-[(3-sulfamoylphenyl)methyl]pyrrolidine-3-carboxamide
CID 63139949
N-[(4-propan-2-ylphenyl)methyl]-3-propylpyrrolidine-3-carboxamide
CID 63142507
3-ethyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55165709

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of 3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide (CID 63140077) is 3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide is CCC1(C(=O)NCc2ccc([N+](=O)[O-])cc2)CCNC1.
What is the InChIKey of 3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is LUEFZFQZMMCYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-14(7-8-15-10-14)13(18)16-9-11-3-5-12(6-4-11)17(19)20/h3-6,15H,2,7-10H2,1H3,(H,16,18).
What are the key properties of 3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide?
3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 277.32 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(4-nitrophenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 63140077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).