4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide

C15H21N3O3 — CID 119453941

IUPAC4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC2CCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-15(2,3)12-5-4-10(8-13(12)18(20)21)14(19)17-11-6-7-16-9-11/h4-5,8,11,16H,6-7,9H2,1-3H3,(H,17,19)
InChIKeyLFPZLXANUGABJT-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.98
Rot. Bonds3

About 4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide

4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide (PubChem CID 119453941) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide
PubChem CID119453941
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC2CCNC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3/c1-15(2,3)12-5-4-10(8-13(12)18(20)21)14(19)17-11-6-7-16-9-11/h4-5,8,11,16H,6-7,9H2,1-3H3,(H,17,19)
InChIKeyLFPZLXANUGABJT-UHFFFAOYSA-N
XLogP1.98
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.98
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

4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55068272
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971
3-methyl-4-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866634
4-methoxy-3-nitro-N-[(3S)-piperidin-3-yl]benzamide
CID 103866718
4-(benzylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453893
4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453564
5-methyl-4-nitro-N-pyrrolidin-3-ylthiophene-2-carboxamide;hydrochloride
CID 119452265
3,4-dihydroxy-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 107728777
4-tert-butyl-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 78838149
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-tert-butyl-3-nitrophenyl)methanone;hydrochloride
CID 120659274
N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide
CID 105061010
2-[(4-tert-butyl-3-nitrobenzoyl)amino]acetic acid
CID 119350479

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide?
The IUPAC name of 4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide (CID 119453941) is 4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide.
What is the SMILES notation for 4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide?
The canonical SMILES for 4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide is CC(C)(C)c1ccc(C(=O)NC2CCNC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide?
The InChIKey is LFPZLXANUGABJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-15(2,3)12-5-4-10(8-13(12)18(20)21)14(19)17-11-6-7-16-9-11/h4-5,8,11,16H,6-7,9H2,1-3H3,(H,17,19).
What are the key properties of 4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide?
4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide has a molecular weight of 291.35 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide is sourced from PubChem (CID 119453941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).