[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid

C15H16ClFN2O5 — CID 155257001

IUPAC[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H]1C[C@@H]2O[C@H]1C[C@H]2NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H16ClFN2O5/c16-8-2-1-7(3-9(8)17)23-6-14(20)18-10-4-13-11(19-15(21)22)5-12(10)24-13/h1-3,10-13,19H,4-6H2,(H,18,20)(H,21,22)/t10-,11-,12+,13+/m1/s1
InChIKeyNPSQZFLSHYJGGE-NDBYEHHHSA-N
MW358.75 g/mol
LogP1.54
Rot. Bonds5

About [(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid

[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid (PubChem CID 155257001) has the molecular formula C15H16ClFN2O5 and a molecular weight of 358.75 g/mol. Its IUPAC name is [(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
PubChem CID155257001
Molecular FormulaC15H16ClFN2O5
Molecular Weight358.75 g/mol
Exact Mass358.07
IUPAC Name[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H]1C[C@@H]2O[C@H]1C[C@H]2NC(=O)COc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H16ClFN2O5/c16-8-2-1-7(3-9(8)17)23-6-14(20)18-10-4-13-11(19-15(21)22)5-12(10)24-13/h1-3,10-13,19H,4-6H2,(H,18,20)(H,21,22)/t10-,11-,12+,13+/m1/s1
InChIKeyNPSQZFLSHYJGGE-NDBYEHHHSA-N
XLogP1.54
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
CID 138626982
(1S,5R)-6-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 166681175
2-(4-chloro-3-fluorophenoxy)-N-ethenylacetamide
CID 155716981
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide
CID 138627078
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide
CID 138626718
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]-methylamino]cyclohexyl]carbamic acid
CID 155254242
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide
CID 138626817
2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
CID 138626564
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2-methoxy-4-methyl-1,3-thiazolidine-5-carboxamide
CID 138626927
5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide
CID 138626804
[(3S)-3-[[2-(3,4-difluorophenoxy)acetyl]amino]-1-bicyclo[2.1.0]pentanyl]methyl N-(4-chloro-3-fluorophenyl)carbamate
CID 146299453
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013037

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid?
The IUPAC name of [(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid (CID 155257001) is [(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid.
What is the SMILES notation for [(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid?
The canonical SMILES for [(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid is O=C(O)N[C@@H]1C[C@@H]2O[C@H]1C[C@H]2NC(=O)COc1ccc(Cl)c(F)c1.
What is the InChIKey of [(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid?
The InChIKey is NPSQZFLSHYJGGE-NDBYEHHHSA-N. The full InChI is InChI=1S/C15H16ClFN2O5/c16-8-2-1-7(3-9(8)17)23-6-14(20)18-10-4-13-11(19-15(21)22)5-12(10)24-13/h1-3,10-13,19H,4-6H2,(H,18,20)(H,21,22)/t10-,11-,12+,13+/m1/s1.
What are the key properties of [(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid?
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid has a molecular weight of 358.75 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid is sourced from PubChem (CID 155257001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).