N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide

C13H17N3O3 — CID 91082159

IUPACN-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide
SMILESCCC(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H17N3O3/c1-2-13(17)14-10-7-8-15(9-10)11-3-5-12(6-4-11)16(18)19/h3-6,10H,2,7-9H2,1H3,(H,14,17)
InChIKeyVCQXJQIUYHGHEK-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.70
Rot. Bonds4

About N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide

N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide (PubChem CID 91082159) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide
PubChem CID91082159
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC NameN-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide
SMILESCCC(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H17N3O3/c1-2-13(17)14-10-7-8-15(9-10)11-3-5-12(6-4-11)16(18)19/h3-6,10H,2,7-9H2,1H3,(H,14,17)
InChIKeyVCQXJQIUYHGHEK-UHFFFAOYSA-N
XLogP1.70
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-methoxy-N-[1-(4-nitrophenyl)piperidin-4-yl]acetamide
CID 47054291
N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide;N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
CID 160663916
N-[1-(2-methyl-4-nitrophenyl)piperidin-3-yl]propanamide
CID 71865376
N-[1-[4-[(4-piperidin-1-ylphenyl)carbamoylamino]phenyl]pyrrolidin-3-yl]propanamide
CID 91321572
N-cyclopropyl-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198597
1-(4-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63032721
methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 140514379
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
3-ethyl-1-(4-nitrophenyl)piperidin-4-amine
CID 81459759
[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]methylcarbamic acid
CID 67148678
N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
CID 21105631
(3R)-3-methyl-1-(4-nitrophenyl)piperidine
CID 7212381

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide?
The IUPAC name of N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide (CID 91082159) is N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide is CCC(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide?
The InChIKey is VCQXJQIUYHGHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-13(17)14-10-7-8-15(9-10)11-3-5-12(6-4-11)16(18)19/h3-6,10H,2,7-9H2,1H3,(H,14,17).
What are the key properties of N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide?
N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide has a molecular weight of 263.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-nitrophenyl)pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 91082159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).