[1-(4-chlorophenyl)cyclopropyl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

C15H16ClNO2 — CID 150014959

IUPAC[1-(4-chlorophenyl)cyclopropyl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESO=C(N1C[C@@H]2C[C@H]1CO2)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H16ClNO2/c16-11-3-1-10(2-4-11)15(5-6-15)14(18)17-8-13-7-12(17)9-19-13/h1-4,12-13H,5-9H2/t12-,13-/m0/s1
InChIKeyDEBHRJWPKLIHSV-STQMWFEESA-N
MW277.75 g/mol
LogP2.37
Rot. Bonds2

About [1-(4-chlorophenyl)cyclopropyl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

[1-(4-chlorophenyl)cyclopropyl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (PubChem CID 150014959) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclopropyl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclopropyl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
PubChem CID150014959
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name[1-(4-chlorophenyl)cyclopropyl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESO=C(N1C[C@@H]2C[C@H]1CO2)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H16ClNO2/c16-11-3-1-10(2-4-11)15(5-6-15)14(18)17-8-13-7-12(17)9-19-13/h1-4,12-13H,5-9H2/t12-,13-/m0/s1
InChIKeyDEBHRJWPKLIHSV-STQMWFEESA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(4-Chloro-phenyl)-cyclopentyl]-morpholin-4-yl-methanone
CID 2201258
5-(1-(4-Chlorophenyl)cyclopentanecarbonyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790480
(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl(1-(4-chlorophenyl)cyclopentyl)methanone
CID 71795942
5-(2-(2-Chlorophenyl)acetyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790490
2-(4-chlorophenyl)-1-[(4R)-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 99760519
2-(4-chlorophenyl)-1-[(7S)-7-pyrrolidin-1-yl-5-oxa-2-azaspiro[3.4]octan-2-yl]ethanone
CID 164630493
[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]methanone
CID 164641166
1-(2-Oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 122245164
5-[1-(4-Fluorophenyl)cyclopropanecarbonyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 126855275
2-(2-chloro-6-fluorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
CID 129353306
[1-(4-fluorophenyl)cyclopropyl]-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
CID 129530070
[4-(4-chlorophenyl)oxan-4-yl]-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]methanone
CID 137845967

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclopropyl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclopropyl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (CID 150014959) is [1-(4-chlorophenyl)cyclopropyl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclopropyl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclopropyl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is O=C(N1C[C@@H]2C[C@H]1CO2)C1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [1-(4-chlorophenyl)cyclopropyl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The InChIKey is DEBHRJWPKLIHSV-STQMWFEESA-N. The full InChI is InChI=1S/C15H16ClNO2/c16-11-3-1-10(2-4-11)15(5-6-15)14(18)17-8-13-7-12(17)9-19-13/h1-4,12-13H,5-9H2/t12-,13-/m0/s1.
What are the key properties of [1-(4-chlorophenyl)cyclopropyl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
[1-(4-chlorophenyl)cyclopropyl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone has a molecular weight of 277.75 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclopropyl]-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is sourced from PubChem (CID 150014959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).