(3S,5R)-3-[cyclohexylmethyl(methyl)amino]-5-methyloxolan-2-one

C13H23NO2 — CID 95280926

IUPAC(3S,5R)-3-[cyclohexylmethyl(methyl)amino]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](N(C)CC2CCCCC2)C(=O)O1
InChIInChI=1S/C13H23NO2/c1-10-8-12(13(15)16-10)14(2)9-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyFMQHDMFGLUNFGX-PWSUYJOCSA-N
MW225.33 g/mol
LogP2.20
Rot. Bonds3

About (3S,5R)-3-[cyclohexylmethyl(methyl)amino]-5-methyloxolan-2-one

(3S,5R)-3-[cyclohexylmethyl(methyl)amino]-5-methyloxolan-2-one (PubChem CID 95280926) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (3S,5R)-3-[cyclohexylmethyl(methyl)amino]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-3-[cyclohexylmethyl(methyl)amino]-5-methyloxolan-2-one
PubChem CID95280926
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(3S,5R)-3-[cyclohexylmethyl(methyl)amino]-5-methyloxolan-2-one
SMILESC[C@@H]1C[C@H](N(C)CC2CCCCC2)C(=O)O1
InChIInChI=1S/C13H23NO2/c1-10-8-12(13(15)16-10)14(2)9-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3/t10-,12+/m1/s1
InChIKeyFMQHDMFGLUNFGX-PWSUYJOCSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5R)-3-[[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]methyl-methylamino]-5-methyloxolan-2-one
CID 95291879
(3S,5S)-3-[2-(4-bromophenyl)ethyl-methylamino]-5-methyloxolan-2-one
CID 95302677
N-(cyclohexylmethyl)-N-methylcyclohexanamine;ethane
CID 143467626
N-(cyclohexylmethyl)-N-methyl-3,4-dihydro-2H-chromen-4-amine
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3-[cyclohexylmethyl(methyl)amino]cyclobutane-1-carboxylic acid
CID 117042998
N-(cyclohexylmethyl)-N-methylmethanesulfonamide
CID 60728833
(3S,5R)-3-[(1-benzylimidazol-2-yl)methyl-methylamino]-5-methyloxolan-2-one
CID 95902998
3-N-(cyclohexylmethyl)-1-N,3-N-dimethylcyclopentane-1,3-diamine
CID 79643663
1-N-(cyclohexylmethyl)-1-N,3-N-dimethylcyclohexane-1,3-diamine
CID 79618494
(3S)-9-methyl-3-(methylamino)-7-propyloxonan-2-one
CID 144957279
(15S)-15-methyl-oxacyclopentadecan-2-one
CID 86278289

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[cyclohexylmethyl(methyl)amino]-5-methyloxolan-2-one?
The IUPAC name of (3S,5R)-3-[cyclohexylmethyl(methyl)amino]-5-methyloxolan-2-one (CID 95280926) is (3S,5R)-3-[cyclohexylmethyl(methyl)amino]-5-methyloxolan-2-one.
What is the SMILES notation for (3S,5R)-3-[cyclohexylmethyl(methyl)amino]-5-methyloxolan-2-one?
The canonical SMILES for (3S,5R)-3-[cyclohexylmethyl(methyl)amino]-5-methyloxolan-2-one is C[C@@H]1C[C@H](N(C)CC2CCCCC2)C(=O)O1.
What is the InChIKey of (3S,5R)-3-[cyclohexylmethyl(methyl)amino]-5-methyloxolan-2-one?
The InChIKey is FMQHDMFGLUNFGX-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10-8-12(13(15)16-10)14(2)9-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of (3S,5R)-3-[cyclohexylmethyl(methyl)amino]-5-methyloxolan-2-one?
(3S,5R)-3-[cyclohexylmethyl(methyl)amino]-5-methyloxolan-2-one has a molecular weight of 225.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[cyclohexylmethyl(methyl)amino]-5-methyloxolan-2-one is sourced from PubChem (CID 95280926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).