(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate

C15H29NO2 — CID 126504136

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate
SMILESCC1CCC(C(C)C)C(OC(=O)[C@H](C)N(C)C)C1
InChIInChI=1S/C15H29NO2/c1-10(2)13-8-7-11(3)9-14(13)18-15(17)12(4)16(5)6/h10-14H,7-9H2,1-6H3/t11?,12-,13?,14?/m0/s1
InChIKeyJSVXOZXICWLKKW-UDXKHGJESA-N
MW255.40 g/mol
LogP2.94
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate

(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate (PubChem CID 126504136) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate
PubChem CID126504136
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate
SMILESCC1CCC(C(C)C)C(OC(=O)[C@H](C)N(C)C)C1
InChIInChI=1S/C15H29NO2/c1-10(2)13-8-7-11(3)9-14(13)18-15(17)12(4)16(5)6/h10-14H,7-9H2,1-6H3/t11?,12-,13?,14?/m0/s1
InChIKeyJSVXOZXICWLKKW-UDXKHGJESA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate
CID 69102775
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxy-3-oxobutanedioate
CID 123712529

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate (CID 126504136) is (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate is CC1CCC(C(C)C)C(OC(=O)[C@H](C)N(C)C)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate?
The InChIKey is JSVXOZXICWLKKW-UDXKHGJESA-N. The full InChI is InChI=1S/C15H29NO2/c1-10(2)13-8-7-11(3)9-14(13)18-15(17)12(4)16(5)6/h10-14H,7-9H2,1-6H3/t11?,12-,13?,14?/m0/s1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate?
(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate has a molecular weight of 255.40 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate is sourced from PubChem (CID 126504136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).