1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

C31H42ClN3O3 — CID 122555669

About 1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 122555669) has the molecular formula C31H42ClN3O3 and a molecular weight of 540.15 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 122555669
• Molecular Formula: C31H42ClN3O3
• Molecular Weight: 540.15 g/mol
• Exact Mass: 539.29
• IUPAC Name: 1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• SMILES: CC(C)(C)c1ccc(N2CCC(C(=O)N[C@H](CN3CCCC3)[C@H](O)c3ccc(OC4CC4)c(Cl)c3)C2)cc1
• InChI: InChI=1S/C31H42ClN3O3/c1-31(2,3)23-7-9-24(10-8-23)35-17-14-22(19-35)30(37)33-27(20-34-15-4-5-16-34)29(36)21-6-13-28(26(32)18-21)38-25-11-12-25/h6-10,13,18,22,25,27,29,36H,4-5,11-12,14-17,19-20H2,1-3H3,(H,33,37)/t22?,27-,29-/m1/s1
• InChIKey: TUNXGLSWPXMQQY-KRNOIOAMSA-N
• XLogP: 5.32
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.15
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 122555669) is 1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is CC(C)(C)c1ccc(N2CCC(C(=O)N[C@H](CN3CCCC3)[C@H](O)c3ccc(OC4CC4)c(Cl)c3)C2)cc1.

What is the InChIKey of 1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is TUNXGLSWPXMQQY-KRNOIOAMSA-N. The full InChI is InChI=1S/C31H42ClN3O3/c1-31(2,3)23-7-9-24(10-8-23)35-17-14-22(19-35)30(37)33-27(20-34-15-4-5-16-34)29(36)21-6-13-28(26(32)18-21)38-25-11-12-25/h6-10,13,18,22,25,27,29,36H,4-5,11-12,14-17,19-20H2,1-3H3,(H,33,37)/t22?,27-,29-/m1/s1.

What are the key properties of 1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide?

1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 540.15 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-N-[(1R,2R)-1-(3-chloro-4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 122555669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).