methyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate

C11H21NO2 — CID 104941132

IUPACmethyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate
SMILESCOC(=O)C[C@H](N)C1CCCC(C)C1
InChIInChI=1S/C11H21NO2/c1-8-4-3-5-9(6-8)10(12)7-11(13)14-2/h8-10H,3-7,12H2,1-2H3/t8?,9?,10-/m0/s1
InChIKeyQZEYUHMTSWMAIO-RTBKNWGFSA-N
MW199.29 g/mol
LogP1.70
Rot. Bonds3

About methyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate

methyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate (PubChem CID 104941132) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate
PubChem CID104941132
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namemethyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate
SMILESCOC(=O)C[C@H](N)C1CCCC(C)C1
InChIInChI=1S/C11H21NO2/c1-8-4-3-5-9(6-8)10(12)7-11(13)14-2/h8-10H,3-7,12H2,1-2H3/t8?,9?,10-/m0/s1
InChIKeyQZEYUHMTSWMAIO-RTBKNWGFSA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-amino-3-cyclopropylpropanoate;hydrochloride
CID 71755746
methyl 3-(3-methylcyclohexyl)sulfanylbutanoate
CID 62722596
2-amino-2-(3-methylcyclohexyl)acetamide
CID 64990710
1-(3-methylcyclohexyl)but-3-yn-1-amine
CID 62233166
1-(3-methylcyclohexyl)pentan-1-amine
CID 62603972
methyl 4-amino-3-cyclohexylbutanoate
CID 66098715
1-(3-methylcyclohexyl)hexan-1-amine
CID 55210427
1-(3-methylcyclohexyl)pent-4-yn-1-amine
CID 63655886
1-(3-methylcyclohexyl)ethanamine
CID 54595475
(1S)-1-[(1S,3S)-3-methylcyclohexyl]ethanamine
CID 124508943
(2S)-2-[(1S,3R)-3-methylcyclohexyl]propanoic acid
CID 178159874
methyl 4-cyclopropyl-3-(propan-2-ylamino)butanoate
CID 140629496

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate (CID 104941132) is methyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate is COC(=O)C[C@H](N)C1CCCC(C)C1.
What is the InChIKey of methyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate?
The InChIKey is QZEYUHMTSWMAIO-RTBKNWGFSA-N. The full InChI is InChI=1S/C11H21NO2/c1-8-4-3-5-9(6-8)10(12)7-11(13)14-2/h8-10H,3-7,12H2,1-2H3/t8?,9?,10-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate?
methyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate has a molecular weight of 199.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(3-methylcyclohexyl)propanoate is sourced from PubChem (CID 104941132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).