N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide

C15H21N3O4 — CID 110878190

IUPACN-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCCC(CO)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4/c1-2-12(10-19)16-15(20)11-5-6-13(14(9-11)18(21)22)17-7-3-4-8-17/h5-6,9,12,19H,2-4,7-8,10H2,1H3,(H,16,20)
InChIKeyNGVWYIISJXHGQK-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.70
Rot. Bonds6

About N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide

N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 110878190) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID110878190
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC NameN-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCCC(CO)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4/c1-2-12(10-19)16-15(20)11-5-6-13(14(9-11)18(21)22)17-7-3-4-8-17/h5-6,9,12,19H,2-4,7-8,10H2,1H3,(H,16,20)
InChIKeyNGVWYIISJXHGQK-UHFFFAOYSA-N
XLogP1.70
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
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

4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
CID 43419296
2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid
CID 119199150
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 46441317
3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
CID 82781095
N-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 40930001
(2S)-2-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]butanoic acid
CID 100650393

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 110878190) is N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide is CCC(CO)NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is NGVWYIISJXHGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-2-12(10-19)16-15(20)11-5-6-13(14(9-11)18(21)22)17-7-3-4-8-17/h5-6,9,12,19H,2-4,7-8,10H2,1H3,(H,16,20).
What are the key properties of N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 307.35 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 110878190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).