(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

C25H27F4NO4 — CID 138699680

IUPAC(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
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4(F)CC(F)(CC2(F)C4)C3)cc1F
InChIInChI=1S/C25H27F4NO4/c26-17-7-19(34-13-22-8-23(27)10-24(28,9-22)12-25(22,29)11-23)15(14-3-4-14)6-16(17)20(31)30-5-1-2-18(30)21(32)33/h6-7,14,18H,1-5,8-13H2,(H,32,33)/t18-,22?,23?,24?,25?/m0/s1
InChIKeyDULPSGXNSIBOOS-PZXFSNNKSA-N
MW481.49 g/mol
LogP4.87
Rot. Bonds6

About (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

(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 (PubChem CID 138699680) has the molecular formula C25H27F4NO4 and a molecular weight of 481.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138699680
Molecular FormulaC25H27F4NO4
Molecular Weight481.49 g/mol
Exact Mass481.19
IUPAC Name(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
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4(F)CC(F)(CC2(F)C4)C3)cc1F
InChIInChI=1S/C25H27F4NO4/c26-17-7-19(34-13-22-8-23(27)10-24(28,9-22)12-25(22,29)11-23)15(14-3-4-14)6-16(17)20(31)30-5-1-2-18(30)21(32)33/h6-7,14,18H,1-5,8-13H2,(H,32,33)/t18-,22?,23?,24?,25?/m0/s1
InChIKeyDULPSGXNSIBOOS-PZXFSNNKSA-N
XLogP4.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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-[(1,4-dimethylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 130184706
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
(2S)-1-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
CID 138699790
tert-butyl 1-[5-cyclopropyl-4-[(4,4-difluoro-1-methylcyclohexyl)methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 129315162
1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 138699860
(2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 138699881
(4S)-3-[5-cyclopropyl-4-[(3-ethyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-1,3-oxazolidine-4-carboxylic acid
CID 137458327
(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
(2S)-1-[4-(1-benzhydrylazetidin-3-yl)oxy-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653664
(2S)-1-[4-[3-(3-bicyclo[3.3.1]nonanyl)propoxy]-5-cyclopropyl-2-fluorobenzoyl]azetidine-2-carboxylic acid
CID 135158391
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118649034

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4(F)CC(F)(CC2(F)C4)C3)cc1F.
What is the InChIKey of (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?
The InChIKey is DULPSGXNSIBOOS-PZXFSNNKSA-N. The full InChI is InChI=1S/C25H27F4NO4/c26-17-7-19(34-13-22-8-23(27)10-24(28,9-22)12-25(22,29)11-23)15(14-3-4-14)6-16(17)20(31)30-5-1-2-18(30)21(32)33/h6-7,14,18H,1-5,8-13H2,(H,32,33)/t18-,22?,23?,24?,25?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 481.49 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138699680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).