(2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid

C22H25F2NO4 — CID 138699881

IUPAC(2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc(F)c(OCC23CC4CC(CC2C4)C3)cc1F
InChIInChI=1S/C22H25F2NO4/c23-16-8-19(29-11-22-9-12-4-13(10-22)6-14(22)5-12)17(24)7-15(16)20(26)25-3-1-2-18(25)21(27)28/h7-8,12-14,18H,1-6,9-11H2,(H,27,28)/t12?,13?,14?,18-,22?/m0/s1
InChIKeyDBYOTBJYRHUQMV-ZHEZQXHSSA-N
MW405.44 g/mol
LogP3.86
Rot. Bonds5

About (2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 138699881) has the molecular formula C22H25F2NO4 and a molecular weight of 405.44 g/mol. Its IUPAC name is (2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID138699881
Molecular FormulaC22H25F2NO4
Molecular Weight405.44 g/mol
Exact Mass405.18
IUPAC Name(2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1cc(F)c(OCC23CC4CC(CC2C4)C3)cc1F
InChIInChI=1S/C22H25F2NO4/c23-16-8-19(29-11-22-9-12-4-13(10-22)6-14(22)5-12)17(24)7-15(16)20(26)25-3-1-2-18(25)21(27)28/h7-8,12-14,18H,1-6,9-11H2,(H,27,28)/t12?,13?,14?,18-,22?/m0/s1
InChIKeyDBYOTBJYRHUQMV-ZHEZQXHSSA-N
XLogP3.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-1-[2-fluoro-5-methyl-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylate
CID 138699698
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid
CID 138699940
(4R)-3-[5-cyclopropyl-2-fluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]-1,1-dioxo-1,3-thiazolidine-4-carboxylic acid
CID 138699646
tert-butyl (2S)-1-[4-(1-adamantylmethoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653733
(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-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-[5-cyclopropyl-2-fluoro-4-[(3-methyl-1-bicyclo[3.2.1]oct-5-enyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
CID 138699790
2-[[5-cyclopropyl-2-fluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]amino]-2-methylpropanoic acid
CID 138699732
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118649034
2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid
CID 138699554

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid (CID 138699881) is (2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1cc(F)c(OCC23CC4CC(CC2C4)C3)cc1F.
What is the InChIKey of (2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DBYOTBJYRHUQMV-ZHEZQXHSSA-N. The full InChI is InChI=1S/C22H25F2NO4/c23-16-8-19(29-11-22-9-12-4-13(10-22)6-14(22)5-12)17(24)7-15(16)20(26)25-3-1-2-18(25)21(27)28/h7-8,12-14,18H,1-6,9-11H2,(H,27,28)/t12?,13?,14?,18-,22?/m0/s1.
What are the key properties of (2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 405.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2,5-difluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 138699881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).