(3-nitro-4-pyrrolidin-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

C21H29N3O3 — CID 4574262

IUPAC(3-nitro-4-pyrrolidin-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C21H29N3O3/c1-20(2)11-16-12-21(3,13-20)14-23(16)19(25)15-6-7-17(18(10-15)24(26)27)22-8-4-5-9-22/h6-7,10,16H,4-5,8-9,11-14H2,1-3H3
InChIKeyYJVLPSAQUIWGPP-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.24
Rot. Bonds3

About (3-nitro-4-pyrrolidin-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone

(3-nitro-4-pyrrolidin-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (PubChem CID 4574262) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (3-nitro-4-pyrrolidin-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.

Molecular Properties

Compound Name(3-nitro-4-pyrrolidin-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
PubChem CID4574262
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(3-nitro-4-pyrrolidin-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C21H29N3O3/c1-20(2)11-16-12-21(3,13-20)14-23(16)19(25)15-6-7-17(18(10-15)24(26)27)22-8-4-5-9-22/h6-7,10,16H,4-5,8-9,11-14H2,1-3H3
InChIKeyYJVLPSAQUIWGPP-UHFFFAOYSA-N
XLogP4.24
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.24
H-Bond Donors ≤ 50
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

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 120809562
[2-(1-aminoethyl)piperidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119437423
1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)piperidine-4-carboxamide
CID 4845441
[4-(azepan-1-yl)-3-nitrophenyl]-(4-nitrophenyl)methanone
CID 3364898
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 111429772
(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017
(7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one
CID 94134262
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 119636296
(6-nitro-2,3-dihydroindol-1-yl)-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 16582546
2-[cyclopropyl-(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]propanoic acid
CID 119202612
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339

Frequently Asked Questions

What is the IUPAC name of (3-nitro-4-pyrrolidin-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The IUPAC name of (3-nitro-4-pyrrolidin-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone (CID 4574262) is (3-nitro-4-pyrrolidin-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone.
What is the SMILES notation for (3-nitro-4-pyrrolidin-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The canonical SMILES for (3-nitro-4-pyrrolidin-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is CC1(C)CC2CC(C)(CN2C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (3-nitro-4-pyrrolidin-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
The InChIKey is YJVLPSAQUIWGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-20(2)11-16-12-21(3,13-20)14-23(16)19(25)15-6-7-17(18(10-15)24(26)27)22-8-4-5-9-22/h6-7,10,16H,4-5,8-9,11-14H2,1-3H3.
What are the key properties of (3-nitro-4-pyrrolidin-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone?
(3-nitro-4-pyrrolidin-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone has a molecular weight of 371.48 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-4-pyrrolidin-1-ylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone is sourced from PubChem (CID 4574262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).