(2'R,4R)-1,2'-dimethylspiro[3,1-benzoxazine-4,1'-cyclopentane]-2-one

C14H17NO2 — CID 14320176

IUPAC(2'R,4R)-1,2'-dimethylspiro[3,1-benzoxazine-4,1'-cyclopentane]-2-one
SMILESC[C@@H]1CCC[C@@]12OC(=O)N(C)c1ccccc12
InChIInChI=1S/C14H17NO2/c1-10-6-5-9-14(10)11-7-3-4-8-12(11)15(2)13(16)17-14/h3-4,7-8,10H,5-6,9H2,1-2H3/t10-,14-/m1/s1
InChIKeyPIVGOFOYMWEPBL-QMTHXVAHSA-N
MW231.30 g/mol
LogP3.29
Rot. Bonds

About (2'R,4R)-1,2'-dimethylspiro[3,1-benzoxazine-4,1'-cyclopentane]-2-one

(2'R,4R)-1,2'-dimethylspiro[3,1-benzoxazine-4,1'-cyclopentane]-2-one (PubChem CID 14320176) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (2'R,4R)-1,2'-dimethylspiro[3,1-benzoxazine-4,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name(2'R,4R)-1,2'-dimethylspiro[3,1-benzoxazine-4,1'-cyclopentane]-2-one
PubChem CID14320176
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(2'R,4R)-1,2'-dimethylspiro[3,1-benzoxazine-4,1'-cyclopentane]-2-one
SMILESC[C@@H]1CCC[C@@]12OC(=O)N(C)c1ccccc12
InChIInChI=1S/C14H17NO2/c1-10-6-5-9-14(10)11-7-3-4-8-12(11)15(2)13(16)17-14/h3-4,7-8,10H,5-6,9H2,1-2H3/t10-,14-/m1/s1
InChIKeyPIVGOFOYMWEPBL-QMTHXVAHSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2'R,4R)-1,2'-dimethylspiro[3,1-benzoxazine-4,1'-cyclopentane]-2-one?
The IUPAC name of (2'R,4R)-1,2'-dimethylspiro[3,1-benzoxazine-4,1'-cyclopentane]-2-one (CID 14320176) is (2'R,4R)-1,2'-dimethylspiro[3,1-benzoxazine-4,1'-cyclopentane]-2-one.
What is the SMILES notation for (2'R,4R)-1,2'-dimethylspiro[3,1-benzoxazine-4,1'-cyclopentane]-2-one?
The canonical SMILES for (2'R,4R)-1,2'-dimethylspiro[3,1-benzoxazine-4,1'-cyclopentane]-2-one is C[C@@H]1CCC[C@@]12OC(=O)N(C)c1ccccc12.
What is the InChIKey of (2'R,4R)-1,2'-dimethylspiro[3,1-benzoxazine-4,1'-cyclopentane]-2-one?
The InChIKey is PIVGOFOYMWEPBL-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10-6-5-9-14(10)11-7-3-4-8-12(11)15(2)13(16)17-14/h3-4,7-8,10H,5-6,9H2,1-2H3/t10-,14-/m1/s1.
What are the key properties of (2'R,4R)-1,2'-dimethylspiro[3,1-benzoxazine-4,1'-cyclopentane]-2-one?
(2'R,4R)-1,2'-dimethylspiro[3,1-benzoxazine-4,1'-cyclopentane]-2-one has a molecular weight of 231.30 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4R)-1,2'-dimethylspiro[3,1-benzoxazine-4,1'-cyclopentane]-2-one is sourced from PubChem (CID 14320176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).