(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1-chloro-3-fluorobenzene;2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;morpholine-4-carbaldehyde

C36H60ClFN4O4 — CID 178122992

About (1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1-chloro-3-fluorobenzene;2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;morpholine-4-carbaldehyde

(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1-chloro-3-fluorobenzene;2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;morpholine-4-carbaldehyde (PubChem CID 178122992) has the molecular formula C36H60ClFN4O4 and a molecular weight of 667.35 g/mol. Its IUPAC name is (1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1-chloro-3-fluorobenzene;2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;morpholine-4-carbaldehyde.

Molecular Properties

• Compound Name: (1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1-chloro-3-fluorobenzene;2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;morpholine-4-carbaldehyde
• PubChem CID: 178122992
• Molecular Formula: C36H60ClFN4O4
• Molecular Weight: 667.35 g/mol
• Exact Mass: 666.43
• IUPAC Name: (1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1-chloro-3-fluorobenzene;2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;morpholine-4-carbaldehyde
• SMILES: CC(C)(C)N1CCC(C(=O)N2CCCC2)C1.CC1CCC(NC(=O)C(C)(C)C)CC1.Fc1cccc(Cl)c1.O=CN1CCOCC1
• InChI: InChI=1S/C13H24N2O.C12H23NO.C6H4ClF.C5H9NO2/c1-13(2,3)15-9-6-11(10-15)12(16)14-7-4-5-8-14;1-9-5-7-10(8-6-9)13-11(14)12(2,3)4;7-5-2-1-3-6(8)4-5;7-5-6-1-3-8-4-2-6/h11H,4-10H2,1-3H3;9-10H,5-8H2,1-4H3,(H,13,14);1-4H;5H,1-4H2
• InChIKey: JRWDEHKQDRZVRH-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.35
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1-chloro-3-fluorobenzene;2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;morpholine-4-carbaldehyde?

The IUPAC name of (1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1-chloro-3-fluorobenzene;2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;morpholine-4-carbaldehyde (CID 178122992) is (1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1-chloro-3-fluorobenzene;2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;morpholine-4-carbaldehyde.

What is the SMILES notation for (1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1-chloro-3-fluorobenzene;2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;morpholine-4-carbaldehyde?

The canonical SMILES for (1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1-chloro-3-fluorobenzene;2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;morpholine-4-carbaldehyde is CC(C)(C)N1CCC(C(=O)N2CCCC2)C1.CC1CCC(NC(=O)C(C)(C)C)CC1.Fc1cccc(Cl)c1.O=CN1CCOCC1.

What is the InChIKey of (1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1-chloro-3-fluorobenzene;2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;morpholine-4-carbaldehyde?

The InChIKey is JRWDEHKQDRZVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O.C12H23NO.C6H4ClF.C5H9NO2/c1-13(2,3)15-9-6-11(10-15)12(16)14-7-4-5-8-14;1-9-5-7-10(8-6-9)13-11(14)12(2,3)4;7-5-2-1-3-6(8)4-5;7-5-6-1-3-8-4-2-6/h11H,4-10H2,1-3H3;9-10H,5-8H2,1-4H3,(H,13,14);1-4H;5H,1-4H2.

What are the key properties of (1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1-chloro-3-fluorobenzene;2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;morpholine-4-carbaldehyde?

(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1-chloro-3-fluorobenzene;2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;morpholine-4-carbaldehyde has a molecular weight of 667.35 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1-chloro-3-fluorobenzene;2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;morpholine-4-carbaldehyde is sourced from PubChem (CID 178122992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).