tert-butyl 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxylate

C31H43ClN4O6 — CID 23587690

About tert-butyl 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxylate (PubChem CID 23587690) has the molecular formula C31H43ClN4O6 and a molecular weight of 603.16 g/mol. Its IUPAC name is tert-butyl 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxylate
• PubChem CID: 23587690
• Molecular Formula: C31H43ClN4O6
• Molecular Weight: 603.16 g/mol
• Exact Mass: 602.29
• IUPAC Name: tert-butyl 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxylate
• SMILES: COc1cc(NC(=O)NC2CN(C(=O)OC(C)(C)C)CC2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC
• InChI: InChI=1S/C31H43ClN4O6/c1-31(2,3)42-30(38)36-18-24(34-29(37)33-23-16-26(39-4)28(41-6)27(17-23)40-5)25(19-36)35-13-11-21(12-14-35)15-20-7-9-22(32)10-8-20/h7-10,16-17,21,24-25H,11-15,18-19H2,1-6H3,(H2,33,34,37)
• InChIKey: ZIGZZMVEUYFWRC-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 101.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.16
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxylate (CID 23587690) is tert-butyl 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxylate is COc1cc(NC(=O)NC2CN(C(=O)OC(C)(C)C)CC2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.

What is the InChIKey of tert-butyl 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxylate?

The InChIKey is ZIGZZMVEUYFWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN4O6/c1-31(2,3)42-30(38)36-18-24(34-29(37)33-23-16-26(39-4)28(41-6)27(17-23)40-5)25(19-36)35-13-11-21(12-14-35)15-20-7-9-22(32)10-8-20/h7-10,16-17,21,24-25H,11-15,18-19H2,1-6H3,(H2,33,34,37).

What are the key properties of tert-butyl 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxylate?

tert-butyl 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxylate has a molecular weight of 603.16 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23587690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).