(3S)-2-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.0.03,7]octanylmethoxy)benzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid

C25H28FNO4 — CID 138699666

IUPAC(3S)-2-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.0.03,7]octanylmethoxy)benzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
SMILESO=C(O)[C@@H]1C2CC(C2)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC2CC4C3)cc1F
InChIInChI=1S/C25H28FNO4/c26-20-8-21(31-11-25-9-14-3-16(25)4-15(14)10-25)18(12-1-2-12)7-19(20)23(28)27-17-5-13(6-17)22(27)24(29)30/h7-8,12-17,22H,1-6,9-11H2,(H,29,30)/t13?,14?,15?,16?,17?,22-,25?/m0/s1
InChIKeyMNFBCTOXIZGRRK-IHHJNJITSA-N
MW425.50 g/mol
LogP4.21
Rot. Bonds6

About (3S)-2-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.0.03,7]octanylmethoxy)benzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid

(3S)-2-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.0.03,7]octanylmethoxy)benzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid (PubChem CID 138699666) has the molecular formula C25H28FNO4 and a molecular weight of 425.50 g/mol. Its IUPAC name is (3S)-2-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.0.03,7]octanylmethoxy)benzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.0.03,7]octanylmethoxy)benzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
PubChem CID138699666
Molecular FormulaC25H28FNO4
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name(3S)-2-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.0.03,7]octanylmethoxy)benzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
SMILESO=C(O)[C@@H]1C2CC(C2)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC2CC4C3)cc1F
InChIInChI=1S/C25H28FNO4/c26-20-8-21(31-11-25-9-14-3-16(25)4-15(14)10-25)18(12-1-2-12)7-19(20)23(28)27-17-5-13(6-17)22(27)24(29)30/h7-8,12-17,22H,1-6,9-11H2,(H,29,30)/t13?,14?,15?,16?,17?,22-,25?/m0/s1
InChIKeyMNFBCTOXIZGRRK-IHHJNJITSA-N
XLogP4.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-2-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.0.03,7]octanylmethoxy)benzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid with MolForge

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Related Compounds

(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
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 118648829
(2S,4R,5R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 130192392
4-[5-cyclopropyl-2-fluoro-4-(8-tricyclo[4.3.1.03,8]decanylmethoxy)benzoyl]morpholine-3-carboxylic acid
CID 138699940
(4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
CID 118649104
2-[[5-cyclopropyl-2-fluoro-4-(3-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]amino]-2-methylpropanoic acid
CID 138699732
(2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 138700113
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid
CID 118653894
2-[(2S)-1-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.1.03,7]nonanylmethoxy)benzoyl]pyrrolidin-2-yl]acetic acid
CID 138699554
(2S,3S)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 138699490
(2S,3R,4R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-4-fluoro-3-methylpyrrolidine-2-carboxylic acid
CID 118653607

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.0.03,7]octanylmethoxy)benzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The IUPAC name of (3S)-2-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.0.03,7]octanylmethoxy)benzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid (CID 138699666) is (3S)-2-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.0.03,7]octanylmethoxy)benzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.0.03,7]octanylmethoxy)benzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The canonical SMILES for (3S)-2-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.0.03,7]octanylmethoxy)benzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid is O=C(O)[C@@H]1C2CC(C2)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC2CC4C3)cc1F.
What is the InChIKey of (3S)-2-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.0.03,7]octanylmethoxy)benzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
The InChIKey is MNFBCTOXIZGRRK-IHHJNJITSA-N. The full InChI is InChI=1S/C25H28FNO4/c26-20-8-21(31-11-25-9-14-3-16(25)4-15(14)10-25)18(12-1-2-12)7-19(20)23(28)27-17-5-13(6-17)22(27)24(29)30/h7-8,12-17,22H,1-6,9-11H2,(H,29,30)/t13?,14?,15?,16?,17?,22-,25?/m0/s1.
What are the key properties of (3S)-2-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.0.03,7]octanylmethoxy)benzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid?
(3S)-2-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.0.03,7]octanylmethoxy)benzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid has a molecular weight of 425.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[5-cyclopropyl-2-fluoro-4-(1-tricyclo[3.3.0.03,7]octanylmethoxy)benzoyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid is sourced from PubChem (CID 138699666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).