(2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate

C30H35ClFN3O5 — CID 67249028

About (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate

(2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 67249028) has the molecular formula C30H35ClFN3O5 and a molecular weight of 572.08 g/mol. Its IUPAC name is (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
• PubChem CID: 67249028
• Molecular Formula: C30H35ClFN3O5
• Molecular Weight: 572.08 g/mol
• Exact Mass: 571.22
• IUPAC Name: (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
• SMILES: CCN(C(=O)Oc1ccccc1F)[C@]1(C(=O)C2CCN(C(=O)C3(C)COC3)CC2)CNC[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H35ClFN3O5/c1-3-35(28(38)40-25-7-5-4-6-24(25)32)30(17-33-16-23(30)20-8-10-22(31)11-9-20)26(36)21-12-14-34(15-13-21)27(37)29(2)18-39-19-29/h4-11,21,23,33H,3,12-19H2,1-2H3/t23-,30+/m0/s1
• InChIKey: AFYFOAMZLDLHCA-YUDQIZAISA-N
• XLogP: 4.27
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.08
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?

The IUPAC name of (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (CID 67249028) is (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.

What is the SMILES notation for (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?

The canonical SMILES for (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is CCN(C(=O)Oc1ccccc1F)[C@]1(C(=O)C2CCN(C(=O)C3(C)COC3)CC2)CNC[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?

The InChIKey is AFYFOAMZLDLHCA-YUDQIZAISA-N. The full InChI is InChI=1S/C30H35ClFN3O5/c1-3-35(28(38)40-25-7-5-4-6-24(25)32)30(17-33-16-23(30)20-8-10-22(31)11-9-20)26(36)21-12-14-34(15-13-21)27(37)29(2)18-39-19-29/h4-11,21,23,33H,3,12-19H2,1-2H3/t23-,30+/m0/s1.

What are the key properties of (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate?

(2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 572.08 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 67249028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).