(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]butan-2-amine

C27H50ClN3 — CID 58457780

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

(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]butan-2-amine (PubChem CID 58457780) has the molecular formula C27H50ClN3 and a molecular weight of 452.17 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]butan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]butan-2-amine
• PubChem CID: 58457780
• Molecular Formula: C27H50ClN3
• Molecular Weight: 452.17 g/mol
• Exact Mass: 451.37
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]butan-2-amine
• SMILES: CC(C)CN1CC[C@@H](CN[C@@H](CN2CC[C@H](C3C=CC(Cl)CC3)C(C)(C)C2)C(C)C)C1
• InChI: InChI=1S/C27H50ClN3/c1-20(2)16-30-13-11-22(17-30)15-29-26(21(3)4)18-31-14-12-25(27(5,6)19-31)23-7-9-24(28)10-8-23/h7,9,20-26,29H,8,10-19H2,1-6H3/t22-,23?,24?,25+,26-/m0/s1
• InChIKey: MIWWFELVMOGEEY-GGCJYYRASA-N
• XLogP: 5.50
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.17
LogP ≤ 5	5.50
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)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]butan-2-amine?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]butan-2-amine (CID 58457780) is (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]butan-2-amine.

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

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]butan-2-amine is CC(C)CN1CC[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)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]butan-2-amine?

The InChIKey is MIWWFELVMOGEEY-GGCJYYRASA-N. The full InChI is InChI=1S/C27H50ClN3/c1-20(2)16-30-13-11-22(17-30)15-29-26(21(3)4)18-31-14-12-25(27(5,6)19-31)23-7-9-24(28)10-8-23/h7,9,20-26,29H,8,10-19H2,1-6H3/t22-,23?,24?,25+,26-/m0/s1.

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

(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]butan-2-amine has a molecular weight of 452.17 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]butan-2-amine is sourced from PubChem (CID 58457780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).