(3S,4S,5R)-3,4,5-trimethyl-N-oxocyclohexene-1-carboxamide

C10H15NO2 — CID 88917966

IUPAC(3S,4S,5R)-3,4,5-trimethyl-N-oxocyclohexene-1-carboxamide
SMILESC[C@@H]1[C@H](C)C=C(C(=O)N=O)C[C@H]1C
InChIInChI=1S/C10H15NO2/c1-6-4-9(10(12)11-13)5-7(2)8(6)3/h4,6-8H,5H2,1-3H3/t6-,7-,8-/m1/s1
InChIKeyWWTATKMPPQYNRJ-BWZBUEFSSA-N
MW181.23 g/mol
LogP2.52
Rot. Bonds1

About (3S,4S,5R)-3,4,5-trimethyl-N-oxocyclohexene-1-carboxamide

(3S,4S,5R)-3,4,5-trimethyl-N-oxocyclohexene-1-carboxamide (PubChem CID 88917966) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (3S,4S,5R)-3,4,5-trimethyl-N-oxocyclohexene-1-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-3,4,5-trimethyl-N-oxocyclohexene-1-carboxamide
PubChem CID88917966
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(3S,4S,5R)-3,4,5-trimethyl-N-oxocyclohexene-1-carboxamide
SMILESC[C@@H]1[C@H](C)C=C(C(=O)N=O)C[C@H]1C
InChIInChI=1S/C10H15NO2/c1-6-4-9(10(12)11-13)5-7(2)8(6)3/h4,6-8H,5H2,1-3H3/t6-,7-,8-/m1/s1
InChIKeyWWTATKMPPQYNRJ-BWZBUEFSSA-N
XLogP2.52
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3,4,5-trimethyl-N-oxocyclohexene-1-carboxamide?
The IUPAC name of (3S,4S,5R)-3,4,5-trimethyl-N-oxocyclohexene-1-carboxamide (CID 88917966) is (3S,4S,5R)-3,4,5-trimethyl-N-oxocyclohexene-1-carboxamide.
What is the SMILES notation for (3S,4S,5R)-3,4,5-trimethyl-N-oxocyclohexene-1-carboxamide?
The canonical SMILES for (3S,4S,5R)-3,4,5-trimethyl-N-oxocyclohexene-1-carboxamide is C[C@@H]1[C@H](C)C=C(C(=O)N=O)C[C@H]1C.
What is the InChIKey of (3S,4S,5R)-3,4,5-trimethyl-N-oxocyclohexene-1-carboxamide?
The InChIKey is WWTATKMPPQYNRJ-BWZBUEFSSA-N. The full InChI is InChI=1S/C10H15NO2/c1-6-4-9(10(12)11-13)5-7(2)8(6)3/h4,6-8H,5H2,1-3H3/t6-,7-,8-/m1/s1.
What are the key properties of (3S,4S,5R)-3,4,5-trimethyl-N-oxocyclohexene-1-carboxamide?
(3S,4S,5R)-3,4,5-trimethyl-N-oxocyclohexene-1-carboxamide has a molecular weight of 181.23 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3,4,5-trimethyl-N-oxocyclohexene-1-carboxamide is sourced from PubChem (CID 88917966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).