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

C28H52ClN3 — CID 58457587

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

(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58457587) has the molecular formula C28H52ClN3 and a molecular weight of 466.20 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine
• PubChem CID: 58457587
• Molecular Formula: C28H52ClN3
• Molecular Weight: 466.20 g/mol
• Exact Mass: 465.38
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine
• SMILES: CC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)CC2)C(C)(C)C1)NC[C@@H]1CCN(CC(C)(C)C)C1
• InChI: InChI=1S/C28H52ClN3/c1-21(2)26(30-16-22-12-14-31(17-22)19-27(3,4)5)18-32-15-13-25(28(6,7)20-32)23-8-10-24(29)11-9-23/h8,10,21-26,30H,9,11-20H2,1-7H3/t22-,23?,24?,25+,26-/m0/s1
• InChIKey: UHTAVCVEUULMTN-GGCJYYRASA-N
• XLogP: 5.89
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.20
LogP ≤ 5	5.89
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]-N-[[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine (CID 58457587) is (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine.

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

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine is CC(C)[C@H](CN1CC[C@H](C2C=CC(Cl)CC2)C(C)(C)C1)NC[C@@H]1CCN(CC(C)(C)C)C1.

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

The InChIKey is UHTAVCVEUULMTN-GGCJYYRASA-N. The full InChI is InChI=1S/C28H52ClN3/c1-21(2)26(30-16-22-12-14-31(17-22)19-27(3,4)5)18-32-15-13-25(28(6,7)20-32)23-8-10-24(29)11-9-23/h8,10,21-26,30H,9,11-20H2,1-7H3/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]-N-[[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine?

(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 466.20 g/mol, XLogP of 5.89, 8 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]-N-[[(3S)-1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58457587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).