methyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate

C15H27NO2 — CID 103276353

IUPACmethyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCC1CC(C)=CC(C)C1)C(C)C
InChIInChI=1S/C15H27NO2/c1-10(2)14(15(17)18-5)16-9-13-7-11(3)6-12(4)8-13/h6,10-11,13-14,16H,7-9H2,1-5H3/t11?,13?,14-/m0/s1
InChIKeyWZPJGDXKIMFBQU-UBHUBRDASA-N
MW253.39 g/mol
LogP2.77
Rot. Bonds5

About methyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate

methyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate (PubChem CID 103276353) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is methyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate
PubChem CID103276353
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Namemethyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCC1CC(C)=CC(C)C1)C(C)C
InChIInChI=1S/C15H27NO2/c1-10(2)14(15(17)18-5)16-9-13-7-11(3)6-12(4)8-13/h6,10-11,13-14,16H,7-9H2,1-5H3/t11?,13?,14-/m0/s1
InChIKeyWZPJGDXKIMFBQU-UBHUBRDASA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-4-methylpentanoate
CID 154721601
tert-butyl (2R,3R)-3-methyl-6-pentyl-1,2,3,6-tetrahydropyridine-2-carboxylate
CID 134884361
methyl (2R,5R)-4-butyl-5-methyl-2-propan-2-yl-1,2-dihydropyrrole-5-carboxylate
CID 135037498
Methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate
CID 103277327
Ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate
CID 103277328
methyl (2S)-3-methyl-2-[[(4S)-non-1-en-4-yl]amino]butanoate
CID 10467560
methyl (2S)-4-methyl-2-(4-methylpent-3-enylamino)pentanoate
CID 10680820
methyl (2S)-2-(cyclohex-3-ene-1-carbothioylamino)-3-methylbutanoate
CID 18654172
Methyl 2-[1-(cyclohexen-1-yl)ethylamino]acetate
CID 22575071
(2S)-methyl 2-(3,7-dimethyloct-6-enylamino)-4-methylpentanoate
CID 24808003
Methyl 2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methylamino]-4-methylpentanoate
CID 68939079
(2s)-Methyl 2-((6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methylamino)-4-methylpentanoate
CID 68939080

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate (CID 103276353) is methyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate is COC(=O)[C@@H](NCC1CC(C)=CC(C)C1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate?
The InChIKey is WZPJGDXKIMFBQU-UBHUBRDASA-N. The full InChI is InChI=1S/C15H27NO2/c1-10(2)14(15(17)18-5)16-9-13-7-11(3)6-12(4)8-13/h6,10-11,13-14,16H,7-9H2,1-5H3/t11?,13?,14-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate?
methyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate has a molecular weight of 253.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,5-dimethylcyclohex-3-en-1-yl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 103276353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).