(3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C13H21NO3 — CID 101376014

IUPAC(3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESCC[C@H](C)CC(=O)N1C(=O)O[C@H]2CCCC[C@@H]21
InChIInChI=1S/C13H21NO3/c1-3-9(2)8-12(15)14-10-6-4-5-7-11(10)17-13(14)16/h9-11H,3-8H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyICDSWYMCFITIDI-DCAQKATOSA-N
MW239.31 g/mol
LogP2.71
Rot. Bonds3

About (3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

(3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 101376014) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID101376014
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESCC[C@H](C)CC(=O)N1C(=O)O[C@H]2CCCC[C@@H]21
InChIInChI=1S/C13H21NO3/c1-3-9(2)8-12(15)14-10-6-4-5-7-11(10)17-13(14)16/h9-11H,3-8H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyICDSWYMCFITIDI-DCAQKATOSA-N
XLogP2.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 101376014) is (3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is CC[C@H](C)CC(=O)N1C(=O)O[C@H]2CCCC[C@@H]21.
What is the InChIKey of (3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is ICDSWYMCFITIDI-DCAQKATOSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-9(2)8-12(15)14-10-6-4-5-7-11(10)17-13(14)16/h9-11H,3-8H2,1-2H3/t9-,10-,11-/m0/s1.
What are the key properties of (3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
(3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 239.31 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 101376014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).