tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate

C29H43ClN4O4 — CID 118544614

About tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118544614) has the molecular formula C29H43ClN4O4 and a molecular weight of 547.14 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 118544614
• Molecular Formula: C29H43ClN4O4
• Molecular Weight: 547.14 g/mol
• Exact Mass: 546.30
• IUPAC Name: tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(Cl)cc1NC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C29H43ClN4O4/c1-19-16-32(12-13-34(19)27(36)21-8-6-7-9-21)17-23-14-24(30)15-25(20(23)2)31-26(35)22-10-11-33(18-22)28(37)38-29(3,4)5/h14-15,19,21-22H,6-13,16-18H2,1-5H3,(H,31,35)/t19-,22+/m0/s1
• InChIKey: DJRFFPUSJREXOR-SIKLNZKXSA-N
• XLogP: 5.07
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.14
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 118544614) is tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate is Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(Cl)cc1NC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is DJRFFPUSJREXOR-SIKLNZKXSA-N. The full InChI is InChI=1S/C29H43ClN4O4/c1-19-16-32(12-13-34(19)27(36)21-8-6-7-9-21)17-23-14-24(30)15-25(20(23)2)31-26(35)22-10-11-33(18-22)28(37)38-29(3,4)5/h14-15,19,21-22H,6-13,16-18H2,1-5H3,(H,31,35)/t19-,22+/m0/s1.

What are the key properties of tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 547.14 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[5-chloro-3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118544614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).