tert-butyl (3S,4R)-3-(3-methoxyphenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidine-1-carboxylate

C29H35N5O4 — CID 118128853

About tert-butyl (3S,4R)-3-(3-methoxyphenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-(3-methoxyphenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidine-1-carboxylate (PubChem CID 118128853) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-(3-methoxyphenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-3-(3-methoxyphenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidine-1-carboxylate
• PubChem CID: 118128853
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: tert-butyl (3S,4R)-3-(3-methoxyphenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidine-1-carboxylate
• SMILES: COc1cccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)c1
• InChI: InChI=1S/C29H35N5O4/c1-29(2,3)38-28(36)33-17-23(19-10-8-13-21(16-19)37-4)25(18-33)30-27(35)31-26-22-14-9-15-24(22)32-34(26)20-11-6-5-7-12-20/h5-8,10-13,16,23,25H,9,14-15,17-18H2,1-4H3,(H2,30,31,35)/t23-,25+/m1/s1
• InChIKey: GQJCJFBMUCPFFL-NOZRDPDXSA-N
• XLogP: 4.89
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-(3-methoxyphenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-3-(3-methoxyphenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidine-1-carboxylate (CID 118128853) is tert-butyl (3S,4R)-3-(3-methoxyphenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R)-3-(3-methoxyphenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-3-(3-methoxyphenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidine-1-carboxylate is COc1cccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)c1.

What is the InChIKey of tert-butyl (3S,4R)-3-(3-methoxyphenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidine-1-carboxylate?

The InChIKey is GQJCJFBMUCPFFL-NOZRDPDXSA-N. The full InChI is InChI=1S/C29H35N5O4/c1-29(2,3)38-28(36)33-17-23(19-10-8-13-21(16-19)37-4)25(18-33)30-27(35)31-26-22-14-9-15-24(22)32-34(26)20-11-6-5-7-12-20/h5-8,10-13,16,23,25H,9,14-15,17-18H2,1-4H3,(H2,30,31,35)/t23-,25+/m1/s1.

What are the key properties of tert-butyl (3S,4R)-3-(3-methoxyphenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidine-1-carboxylate?

tert-butyl (3S,4R)-3-(3-methoxyphenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidine-1-carboxylate has a molecular weight of 517.63 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-3-(3-methoxyphenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118128853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).