(2S,3aR)-2-propyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-7-one

C10H17NO2 — CID 72546924

IUPAC(2S,3aR)-2-propyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-7-one
SMILESCCC[C@H]1C[C@H]2CCCC(=O)N2O1
InChIInChI=1S/C10H17NO2/c1-2-4-9-7-8-5-3-6-10(12)11(8)13-9/h8-9H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyNLPHRTILFCPBJS-BDAKNGLRSA-N
MW183.25 g/mol
LogP1.87
Rot. Bonds2

About (2S,3aR)-2-propyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-7-one

(2S,3aR)-2-propyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-7-one (PubChem CID 72546924) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (2S,3aR)-2-propyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-7-one.

Molecular Properties

Compound Name(2S,3aR)-2-propyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-7-one
PubChem CID72546924
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(2S,3aR)-2-propyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-7-one
SMILESCCC[C@H]1C[C@H]2CCCC(=O)N2O1
InChIInChI=1S/C10H17NO2/c1-2-4-9-7-8-5-3-6-10(12)11(8)13-9/h8-9H,2-7H2,1H3/t8-,9+/m1/s1
InChIKeyNLPHRTILFCPBJS-BDAKNGLRSA-N
XLogP1.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR)-2-propyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-7-one?
The IUPAC name of (2S,3aR)-2-propyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-7-one (CID 72546924) is (2S,3aR)-2-propyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-7-one.
What is the SMILES notation for (2S,3aR)-2-propyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-7-one?
The canonical SMILES for (2S,3aR)-2-propyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-7-one is CCC[C@H]1C[C@H]2CCCC(=O)N2O1.
What is the InChIKey of (2S,3aR)-2-propyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-7-one?
The InChIKey is NLPHRTILFCPBJS-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-4-9-7-8-5-3-6-10(12)11(8)13-9/h8-9H,2-7H2,1H3/t8-,9+/m1/s1.
What are the key properties of (2S,3aR)-2-propyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-7-one?
(2S,3aR)-2-propyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-7-one has a molecular weight of 183.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR)-2-propyl-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridin-7-one is sourced from PubChem (CID 72546924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).