(2R)-N-[[(3S)-1-butylpyrrolidin-3-yl]methyl]-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine

C27H50ClN3 — CID 58457923

About (2R)-N-[[(3S)-1-butylpyrrolidin-3-yl]methyl]-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine

(2R)-N-[[(3S)-1-butylpyrrolidin-3-yl]methyl]-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine (PubChem CID 58457923) has the molecular formula C27H50ClN3 and a molecular weight of 452.17 g/mol. Its IUPAC name is (2R)-N-[[(3S)-1-butylpyrrolidin-3-yl]methyl]-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-N-[[(3S)-1-butylpyrrolidin-3-yl]methyl]-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
• PubChem CID: 58457923
• Molecular Formula: C27H50ClN3
• Molecular Weight: 452.17 g/mol
• Exact Mass: 451.37
• IUPAC Name: (2R)-N-[[(3S)-1-butylpyrrolidin-3-yl]methyl]-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine
• SMILES: CCCCN1CC[C@@H](CN[C@@H](CN2CC[C@H](C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)C1
• InChI: InChI=1S/C27H50ClN3/c1-6-7-14-30-15-12-22(18-30)17-29-26(21(2)3)19-31-16-13-25(27(4,5)20-31)23-8-10-24(28)11-9-23/h8,10,21-26,29H,6-7,9,11-20H2,1-5H3/t22-,23?,24?,25+,26-/m0/s1
• InChIKey: GQLSBZQLXYNPEP-GGCJYYRASA-N
• XLogP: 5.64
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.17
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(3S)-1-butylpyrrolidin-3-yl]methyl]-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-N-[[(3S)-1-butylpyrrolidin-3-yl]methyl]-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine (CID 58457923) is (2R)-N-[[(3S)-1-butylpyrrolidin-3-yl]methyl]-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-N-[[(3S)-1-butylpyrrolidin-3-yl]methyl]-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?

The canonical SMILES for (2R)-N-[[(3S)-1-butylpyrrolidin-3-yl]methyl]-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine is CCCCN1CC[C@@H](CN[C@@H](CN2CC[C@H](C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)C1.

What is the InChIKey of (2R)-N-[[(3S)-1-butylpyrrolidin-3-yl]methyl]-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?

The InChIKey is GQLSBZQLXYNPEP-GGCJYYRASA-N. The full InChI is InChI=1S/C27H50ClN3/c1-6-7-14-30-15-12-22(18-30)17-29-26(21(2)3)19-31-16-13-25(27(4,5)20-31)23-8-10-24(28)11-9-23/h8,10,21-26,29H,6-7,9,11-20H2,1-5H3/t22-,23?,24?,25+,26-/m0/s1.

What are the key properties of (2R)-N-[[(3S)-1-butylpyrrolidin-3-yl]methyl]-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine?

(2R)-N-[[(3S)-1-butylpyrrolidin-3-yl]methyl]-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine has a molecular weight of 452.17 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[(3S)-1-butylpyrrolidin-3-yl]methyl]-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).