(1S,3S,5R,6S)-2-[2-[[3-(4-fluorophenoxy)benzoyl]amino]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

C23H23FN2O5 — CID 174195435

IUPAC(1S,3S,5R,6S)-2-[2-[[3-(4-fluorophenoxy)benzoyl]amino]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC[C@@H]1[C@@H]2N(C(=O)CNC(=O)c3cccc(Oc4ccc(F)cc4)c3)[C@H](C(=O)O)C[C@]12C
InChIInChI=1S/C23H23FN2O5/c1-13-20-23(13,2)11-18(22(29)30)26(20)19(27)12-25-21(28)14-4-3-5-17(10-14)31-16-8-6-15(24)7-9-16/h3-10,13,18,20H,11-12H2,1-2H3,(H,25,28)(H,29,30)/t13-,18+,20+,23-/m1/s1
InChIKeyIRYUBALMUHZSGS-AXMGYZBHSA-N
MW426.44 g/mol
LogP3.06
Rot. Bonds6

About (1S,3S,5R,6S)-2-[2-[[3-(4-fluorophenoxy)benzoyl]amino]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

(1S,3S,5R,6S)-2-[2-[[3-(4-fluorophenoxy)benzoyl]amino]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 174195435) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is (1S,3S,5R,6S)-2-[2-[[3-(4-fluorophenoxy)benzoyl]amino]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,5R,6S)-2-[2-[[3-(4-fluorophenoxy)benzoyl]amino]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID174195435
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name(1S,3S,5R,6S)-2-[2-[[3-(4-fluorophenoxy)benzoyl]amino]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESC[C@@H]1[C@@H]2N(C(=O)CNC(=O)c3cccc(Oc4ccc(F)cc4)c3)[C@H](C(=O)O)C[C@]12C
InChIInChI=1S/C23H23FN2O5/c1-13-20-23(13,2)11-18(22(29)30)26(20)19(27)12-25-21(28)14-4-3-5-17(10-14)31-16-8-6-15(24)7-9-16/h3-10,13,18,20H,11-12H2,1-2H3,(H,25,28)(H,29,30)/t13-,18+,20+,23-/m1/s1
InChIKeyIRYUBALMUHZSGS-AXMGYZBHSA-N
XLogP3.06
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3S,5R,6S)-2-[2-[[3-(4-fluorophenoxy)benzoyl]amino]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid with MolForge

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Related Compounds

3-(4-fluorophenoxy)-N-propan-2-ylbenzamide
CID 12941904
1-[2-[(3-fluorobenzoyl)amino]acetyl]piperidine-2-carboxylic acid
CID 120515000
5-(2-azidoethoxymethyl)-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 175937745
3-(4-fluorophenoxy)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]benzamide
CID 122318892
3-(4-fluorophenoxy)-N-[(1-propan-2-ylpiperidin-3-yl)methyl]benzamide
CID 53464585
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 163226255
methyl 5-[[[(1S,3S,5S)-5-methyl-2-[2-[(3-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidate
CID 163224884
2-[[3-(4-propan-2-ylphenoxy)benzoyl]amino]acetic acid
CID 170962981
1-[2-[(3-methoxybenzoyl)amino]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117490
3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122294494
3-(4-bromophenoxy)-N-ethylbenzamide
CID 12941905
3-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9158911

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,6S)-2-[2-[[3-(4-fluorophenoxy)benzoyl]amino]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,3S,5R,6S)-2-[2-[[3-(4-fluorophenoxy)benzoyl]amino]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 174195435) is (1S,3S,5R,6S)-2-[2-[[3-(4-fluorophenoxy)benzoyl]amino]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,3S,5R,6S)-2-[2-[[3-(4-fluorophenoxy)benzoyl]amino]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,3S,5R,6S)-2-[2-[[3-(4-fluorophenoxy)benzoyl]amino]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is C[C@@H]1[C@@H]2N(C(=O)CNC(=O)c3cccc(Oc4ccc(F)cc4)c3)[C@H](C(=O)O)C[C@]12C.
What is the InChIKey of (1S,3S,5R,6S)-2-[2-[[3-(4-fluorophenoxy)benzoyl]amino]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is IRYUBALMUHZSGS-AXMGYZBHSA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-13-20-23(13,2)11-18(22(29)30)26(20)19(27)12-25-21(28)14-4-3-5-17(10-14)31-16-8-6-15(24)7-9-16/h3-10,13,18,20H,11-12H2,1-2H3,(H,25,28)(H,29,30)/t13-,18+,20+,23-/m1/s1.
What are the key properties of (1S,3S,5R,6S)-2-[2-[[3-(4-fluorophenoxy)benzoyl]amino]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,3S,5R,6S)-2-[2-[[3-(4-fluorophenoxy)benzoyl]amino]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 426.44 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,6S)-2-[2-[[3-(4-fluorophenoxy)benzoyl]amino]acetyl]-5,6-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 174195435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).