N-[(2-nitrophenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide

C15H21N3O3 — CID 106980545

IUPACN-[(2-nitrophenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)C1(C(=O)NCc2ccccc2[N+](=O)[O-])CCNC1
InChIInChI=1S/C15H21N3O3/c1-11(2)15(7-8-16-10-15)14(19)17-9-12-5-3-4-6-13(12)18(20)21/h3-6,11,16H,7-10H2,1-2H3,(H,17,19)
InChIKeySOGUCAAEWYDSOW-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.85
Rot. Bonds5

About N-[(2-nitrophenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide

N-[(2-nitrophenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide (PubChem CID 106980545) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[(2-nitrophenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-nitrophenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide
PubChem CID106980545
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN-[(2-nitrophenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide
SMILESCC(C)C1(C(=O)NCc2ccccc2[N+](=O)[O-])CCNC1
InChIInChI=1S/C15H21N3O3/c1-11(2)15(7-8-16-10-15)14(19)17-9-12-5-3-4-6-13(12)18(20)21/h3-6,11,16H,7-10H2,1-2H3,(H,17,19)
InChIKeySOGUCAAEWYDSOW-UHFFFAOYSA-N
XLogP1.85
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.85
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-ethylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106981418
N-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106981171
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
N-(2-hydroxyphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980755
2-methyl-3-[(2-nitrophenyl)methylcarbamoylamino]propanoic acid
CID 62671354
(2-nitrophenyl)methylcarbamic acid
CID 18621803
N-(2-hydroxy-5-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 107744568
N-(1-phenylethyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106979455
N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 47413238
2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide
CID 65227998
N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 63006596
N-(2,2-dimethylpropyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980333

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[(2-nitrophenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide (CID 106980545) is N-[(2-nitrophenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(2-nitrophenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[(2-nitrophenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide is CC(C)C1(C(=O)NCc2ccccc2[N+](=O)[O-])CCNC1.
What is the InChIKey of N-[(2-nitrophenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide?
The InChIKey is SOGUCAAEWYDSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11(2)15(7-8-16-10-15)14(19)17-9-12-5-3-4-6-13(12)18(20)21/h3-6,11,16H,7-10H2,1-2H3,(H,17,19).
What are the key properties of N-[(2-nitrophenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide?
N-[(2-nitrophenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106980545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).