2-[4-[2-[(3S,4S)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

C32H34FNO6 — CID 139338985

IUPAC2-[4-[2-[(3S,4S)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CC[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2C(=O)c2ccc(F)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C32H34FNO6/c1-20-16-22(17-21(2)29(20)40-32(3,4)30(36)37)10-11-24-18-34(31(38)39-26-8-6-5-7-9-26)19-27(24)28(35)23-12-14-25(33)15-13-23/h5-9,12-17,24,27H,10-11,18-19H2,1-4H3,(H,36,37)/t24-,27-/m1/s1
InChIKeyCCHIPMPMTHIFNI-SHQCIBLASA-N
MW547.62 g/mol
LogP6.25
Rot. Bonds9

About 2-[4-[2-[(3S,4S)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid

2-[4-[2-[(3S,4S)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (PubChem CID 139338985) has the molecular formula C32H34FNO6 and a molecular weight of 547.62 g/mol. Its IUPAC name is 2-[4-[2-[(3S,4S)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(3S,4S)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
PubChem CID139338985
Molecular FormulaC32H34FNO6
Molecular Weight547.62 g/mol
Exact Mass547.24
IUPAC Name2-[4-[2-[(3S,4S)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CC[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2C(=O)c2ccc(F)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIInChI=1S/C32H34FNO6/c1-20-16-22(17-21(2)29(20)40-32(3,4)30(36)37)10-11-24-18-34(31(38)39-26-8-6-5-7-9-26)19-27(24)28(35)23-12-14-25(33)15-13-23/h5-9,12-17,24,27H,10-11,18-19H2,1-4H3,(H,36,37)/t24-,27-/m1/s1
InChIKeyCCHIPMPMTHIFNI-SHQCIBLASA-N
XLogP6.25
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3S,4S)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[(3S,4S)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (CID 139338985) is 2-[4-[2-[(3S,4S)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[(3S,4S)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[(3S,4S)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is Cc1cc(CC[C@@H]2CN(C(=O)Oc3ccccc3)C[C@H]2C(=O)c2ccc(F)cc2)cc(C)c1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[2-[(3S,4S)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
The InChIKey is CCHIPMPMTHIFNI-SHQCIBLASA-N. The full InChI is InChI=1S/C32H34FNO6/c1-20-16-22(17-21(2)29(20)40-32(3,4)30(36)37)10-11-24-18-34(31(38)39-26-8-6-5-7-9-26)19-27(24)28(35)23-12-14-25(33)15-13-23/h5-9,12-17,24,27H,10-11,18-19H2,1-4H3,(H,36,37)/t24-,27-/m1/s1.
What are the key properties of 2-[4-[2-[(3S,4S)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid?
2-[4-[2-[(3S,4S)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid has a molecular weight of 547.62 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3S,4S)-4-(4-fluorobenzoyl)-1-phenoxycarbonylpyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139338985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).