(2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

C31H31FN2O4 — CID 118653664

IUPAC(2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F
InChIInChI=1S/C31H31FN2O4/c32-26-17-28(24(20-13-14-20)16-25(26)30(35)34-15-7-12-27(34)31(36)37)38-23-18-33(19-23)29(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,16-17,20,23,27,29H,7,12-15,18-19H2,(H,36,37)/t27-/m0/s1
InChIKeyBVACYWCHSHQAPO-MHZLTWQESA-N
MW514.60 g/mol
LogP5.24
Rot. Bonds8

About (2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 118653664) has the molecular formula C31H31FN2O4 and a molecular weight of 514.60 g/mol. Its IUPAC name is (2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID118653664
Molecular FormulaC31H31FN2O4
Molecular Weight514.60 g/mol
Exact Mass514.23
IUPAC Name(2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F
InChIInChI=1S/C31H31FN2O4/c32-26-17-28(24(20-13-14-20)16-25(26)30(35)34-15-7-12-27(34)31(36)37)38-23-18-33(19-23)29(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,16-17,20,23,27,29H,7,12-15,18-19H2,(H,36,37)/t27-/m0/s1
InChIKeyBVACYWCHSHQAPO-MHZLTWQESA-N
XLogP5.24
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.60
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 129315159
4-(1-benzhydrylpiperidin-3-yl)oxy-5-cyclopropyl-N-cyclopropylsulfanyl-2-fluorobenzamide
CID 144850062
(2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 130184866
(2S)-1-[5-cyclopropyl-2-fluoro-4-[(3,5,7-trifluoro-1-adamantyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
CID 118653560
(2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653854
1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 138699860
1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016788
5-cyclopropyl-2-fluoro-4-[1-[(1S)-1-(4-fluorophenyl)ethyl]piperidin-3-yl]oxybenzoic acid
CID 118353523
(2S)-1-[5-cyclopropyl-2-fluoro-4-[(1,5,7-trifluoro-3-tricyclo[3.3.1.03,7]nonanyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
CID 138699680
(2S)-1-[5-cyclopropyl-4-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 130184706
(2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118652161
(2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 137442505

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 118653664) is (2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F.
What is the InChIKey of (2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BVACYWCHSHQAPO-MHZLTWQESA-N. The full InChI is InChI=1S/C31H31FN2O4/c32-26-17-28(24(20-13-14-20)16-25(26)30(35)34-15-7-12-27(34)31(36)37)38-23-18-33(19-23)29(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,16-17,20,23,27,29H,7,12-15,18-19H2,(H,36,37)/t27-/m0/s1.
What are the key properties of (2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 514.60 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118653664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).