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

C14H14ClFN2O4 — CID 166681175

IUPAC(1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(COc1ccc(Cl)c(F)c1)NC1[C@H]2CN(C(=O)O)C[C@@H]12
InChIInChI=1S/C14H14ClFN2O4/c15-10-2-1-7(3-11(10)16)22-6-12(19)17-13-8-4-18(14(20)21)5-9(8)13/h1-3,8-9,13H,4-6H2,(H,17,19)(H,20,21)/t8-,9+,13?
InChIKeyNXWMMAYMLAEJHQ-PHXKMMTBSA-N
MW328.73 g/mol
LogP1.58
Rot. Bonds4

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

(1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 166681175) has the molecular formula C14H14ClFN2O4 and a molecular weight of 328.73 g/mol. Its IUPAC name is (1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID166681175
Molecular FormulaC14H14ClFN2O4
Molecular Weight328.73 g/mol
Exact Mass328.06
IUPAC Name(1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(COc1ccc(Cl)c(F)c1)NC1[C@H]2CN(C(=O)O)C[C@@H]12
InChIInChI=1S/C14H14ClFN2O4/c15-10-2-1-7(3-11(10)16)22-6-12(19)17-13-8-4-18(14(20)21)5-9(8)13/h1-3,8-9,13H,4-6H2,(H,17,19)(H,20,21)/t8-,9+,13?
InChIKeyNXWMMAYMLAEJHQ-PHXKMMTBSA-N
XLogP1.58
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.73
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
2-(4-chloro-3-fluorophenoxy)-N-[1-(2-cyclobutyloxyacetyl)piperidin-4-yl]acetamide
CID 139517542
2-(4-chloro-3-fluorophenoxy)-N-[[1-[2-(4-chloro-3-fluorophenoxy)acetyl]pyrrolidin-3-yl]methyl]acetamide
CID 155069111
N-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetamide
CID 146457725
2-(4-chloro-3-fluorophenoxy)-N-ethenylacetamide
CID 155716981
tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate
CID 139517661
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-6-[3-(trifluoromethoxy)pyrrolidine-1-carbonyl]oxan-3-yl]acetamide
CID 164785900

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 166681175) is (1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is O=C(COc1ccc(Cl)c(F)c1)NC1[C@H]2CN(C(=O)O)C[C@@H]12.
What is the InChIKey of (1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is NXWMMAYMLAEJHQ-PHXKMMTBSA-N. The full InChI is InChI=1S/C14H14ClFN2O4/c15-10-2-1-7(3-11(10)16)22-6-12(19)17-13-8-4-18(14(20)21)5-9(8)13/h1-3,8-9,13H,4-6H2,(H,17,19)(H,20,21)/t8-,9+,13?.
What are the key properties of (1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 328.73 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 166681175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).