[(2S,3S,3aS)-3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-piperidin-1-ylmethanone

C19H25ClN2O2 — CID 102183711

IUPAC[(2S,3S,3aS)-3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@H]1ON2CCCC[C@H]2[C@@H]1c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C19H25ClN2O2/c20-15-9-7-14(8-10-15)17-16-6-2-5-13-22(16)24-18(17)19(23)21-11-3-1-4-12-21/h7-10,16-18H,1-6,11-13H2/t16-,17-,18-/m0/s1
InChIKeyULMPAHSZRURMRH-BZSNNMDCSA-N
MW348.87 g/mol
LogP3.60
Rot. Bonds2

About [(2S,3S,3aS)-3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-piperidin-1-ylmethanone

[(2S,3S,3aS)-3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-piperidin-1-ylmethanone (PubChem CID 102183711) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is [(2S,3S,3aS)-3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(2S,3S,3aS)-3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-piperidin-1-ylmethanone
PubChem CID102183711
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC Name[(2S,3S,3aS)-3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-piperidin-1-ylmethanone
SMILESO=C([C@H]1ON2CCCC[C@H]2[C@@H]1c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C19H25ClN2O2/c20-15-9-7-14(8-10-15)17-16-6-2-5-13-22(16)24-18(17)19(23)21-11-3-1-4-12-21/h7-10,16-18H,1-6,11-13H2/t16-,17-,18-/m0/s1
InChIKeyULMPAHSZRURMRH-BZSNNMDCSA-N
XLogP3.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S,3S,3aS)-3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

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2-[2-(4-chlorophenyl)azepan-1-yl]acetic acid
CID 119135905
1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone
CID 121146455
1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone
CID 121146440
[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 174328620
3-(4-chlorophenyl)-N-cyclopentylazepane-1-carboxamide
CID 121146751
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
4-(4-chlorophenyl)-1-methylpiperidine;2-methylsulfanyl-1-piperidin-1-ylethanone
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[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-[(3S)-1-(furan-3-carbonyl)piperidin-3-yl]methanone
CID 30839694
(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
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azepan-1-yl-[5-(4-chlorophenyl)-2,3-dihydrothiophen-3-yl]methanone
CID 70967192

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,3aS)-3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(2S,3S,3aS)-3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-piperidin-1-ylmethanone (CID 102183711) is [(2S,3S,3aS)-3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(2S,3S,3aS)-3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(2S,3S,3aS)-3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-piperidin-1-ylmethanone is O=C([C@H]1ON2CCCC[C@H]2[C@@H]1c1ccc(Cl)cc1)N1CCCCC1.
What is the InChIKey of [(2S,3S,3aS)-3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-piperidin-1-ylmethanone?
The InChIKey is ULMPAHSZRURMRH-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H25ClN2O2/c20-15-9-7-14(8-10-15)17-16-6-2-5-13-22(16)24-18(17)19(23)21-11-3-1-4-12-21/h7-10,16-18H,1-6,11-13H2/t16-,17-,18-/m0/s1.
What are the key properties of [(2S,3S,3aS)-3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-piperidin-1-ylmethanone?
[(2S,3S,3aS)-3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-piperidin-1-ylmethanone has a molecular weight of 348.87 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,3aS)-3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 102183711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).