2-cyclopropylethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

C28H37Cl2N3O4 — CID 67380485

About 2-cyclopropylethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate

2-cyclopropylethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67380485) has the molecular formula C28H37Cl2N3O4 and a molecular weight of 550.53 g/mol. Its IUPAC name is 2-cyclopropylethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 2-cyclopropylethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 67380485
• Molecular Formula: C28H37Cl2N3O4
• Molecular Weight: 550.53 g/mol
• Exact Mass: 549.22
• IUPAC Name: 2-cyclopropylethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OCCC1CC1)[C@@]1(C(=O)N2CCCCC2C(=O)C2(C)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H37Cl2N3O4/c1-27(11-12-27)24(34)23-5-3-4-13-33(23)25(35)28(32(2)26(36)37-14-10-18-6-7-18)17-31-16-20(28)19-8-9-21(29)22(30)15-19/h8-9,15,18,20,23,31H,3-7,10-14,16-17H2,1-2H3/t20-,23?,28+/m1/s1
• InChIKey: UWSLBBFWOMCWLU-WRAHEZCKSA-N
• XLogP: 5.04
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of 2-cyclopropylethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67380485) is 2-cyclopropylethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for 2-cyclopropylethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for 2-cyclopropylethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OCCC1CC1)[C@@]1(C(=O)N2CCCCC2C(=O)C2(C)CC2)CNC[C@@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-cyclopropylethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is UWSLBBFWOMCWLU-WRAHEZCKSA-N. The full InChI is InChI=1S/C28H37Cl2N3O4/c1-27(11-12-27)24(34)23-5-3-4-13-33(23)25(35)28(32(2)26(36)37-14-10-18-6-7-18)17-31-16-20(28)19-8-9-21(29)22(30)15-19/h8-9,15,18,20,23,31H,3-7,10-14,16-17H2,1-2H3/t20-,23?,28+/m1/s1.

What are the key properties of 2-cyclopropylethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate?

2-cyclopropylethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 550.53 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropylethyl N-[(3R,4S)-4-(3,4-dichlorophenyl)-3-[2-(1-methylcyclopropanecarbonyl)piperidine-1-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67380485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).