4-[[(2S,5R)-5-[(1R)-1-(4-chlorophenyl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid

C25H30ClNO4 — CID 122489253

IUPAC4-[[(2S,5R)-5-[(1R)-1-(4-chlorophenyl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid
SMILESC[C@H](c1ccc(Cl)cc1)[C@H]1CC[C@@H](Cc2ccc(C(=O)O)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H30ClNO4/c1-16(18-9-11-20(26)12-10-18)22-14-13-21(27(22)24(30)31-25(2,3)4)15-17-5-7-19(8-6-17)23(28)29/h5-12,16,21-22H,13-15H2,1-4H3,(H,28,29)/t16-,21+,22-/m1/s1
InChIKeyRKIVXTKVBWMVBH-URZJWIJPSA-N
MW443.97 g/mol
LogP6.15
Rot. Bonds5

About 4-[[(2S,5R)-5-[(1R)-1-(4-chlorophenyl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid

4-[[(2S,5R)-5-[(1R)-1-(4-chlorophenyl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid (PubChem CID 122489253) has the molecular formula C25H30ClNO4 and a molecular weight of 443.97 g/mol. Its IUPAC name is 4-[[(2S,5R)-5-[(1R)-1-(4-chlorophenyl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,5R)-5-[(1R)-1-(4-chlorophenyl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid
PubChem CID122489253
Molecular FormulaC25H30ClNO4
Molecular Weight443.97 g/mol
Exact Mass443.19
IUPAC Name4-[[(2S,5R)-5-[(1R)-1-(4-chlorophenyl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid
SMILESC[C@H](c1ccc(Cl)cc1)[C@H]1CC[C@@H](Cc2ccc(C(=O)O)cc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H30ClNO4/c1-16(18-9-11-20(26)12-10-18)22-14-13-21(27(22)24(30)31-25(2,3)4)15-17-5-7-19(8-6-17)23(28)29/h5-12,16,21-22H,13-15H2,1-4H3,(H,28,29)/t16-,21+,22-/m1/s1
InChIKeyRKIVXTKVBWMVBH-URZJWIJPSA-N
XLogP6.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.97
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5R)-5-[(1R)-1-(4-chlorophenyl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2S,5R)-5-[(1R)-1-(4-chlorophenyl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid (CID 122489253) is 4-[[(2S,5R)-5-[(1R)-1-(4-chlorophenyl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2S,5R)-5-[(1R)-1-(4-chlorophenyl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2S,5R)-5-[(1R)-1-(4-chlorophenyl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid is C[C@H](c1ccc(Cl)cc1)[C@H]1CC[C@@H](Cc2ccc(C(=O)O)cc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 4-[[(2S,5R)-5-[(1R)-1-(4-chlorophenyl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid?
The InChIKey is RKIVXTKVBWMVBH-URZJWIJPSA-N. The full InChI is InChI=1S/C25H30ClNO4/c1-16(18-9-11-20(26)12-10-18)22-14-13-21(27(22)24(30)31-25(2,3)4)15-17-5-7-19(8-6-17)23(28)29/h5-12,16,21-22H,13-15H2,1-4H3,(H,28,29)/t16-,21+,22-/m1/s1.
What are the key properties of 4-[[(2S,5R)-5-[(1R)-1-(4-chlorophenyl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid?
4-[[(2S,5R)-5-[(1R)-1-(4-chlorophenyl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid has a molecular weight of 443.97 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5R)-5-[(1R)-1-(4-chlorophenyl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 122489253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).