(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate

C11H21NO2 — CID 64745122

IUPAC(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate
SMILESCC1CCC(OC(=O)[C@H](C)N)CC1C
InChIInChI=1S/C11H21NO2/c1-7-4-5-10(6-8(7)2)14-11(13)9(3)12/h7-10H,4-6,12H2,1-3H3/t7?,8?,9-,10?/m0/s1
InChIKeyXDASFLZIDNKEFW-HTEYAMCKSA-N
MW199.29 g/mol
LogP1.70
Rot. Bonds2

About (3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate

(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate (PubChem CID 64745122) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate
PubChem CID64745122
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate
SMILESCC1CCC(OC(=O)[C@H](C)N)CC1C
InChIInChI=1S/C11H21NO2/c1-7-4-5-10(6-8(7)2)14-11(13)9(3)12/h7-10H,4-6,12H2,1-3H3/t7?,8?,9-,10?/m0/s1
InChIKeyXDASFLZIDNKEFW-HTEYAMCKSA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate?
The IUPAC name of (3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate (CID 64745122) is (3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate?
The canonical SMILES for (3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate is CC1CCC(OC(=O)[C@H](C)N)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate?
The InChIKey is XDASFLZIDNKEFW-HTEYAMCKSA-N. The full InChI is InChI=1S/C11H21NO2/c1-7-4-5-10(6-8(7)2)14-11(13)9(3)12/h7-10H,4-6,12H2,1-3H3/t7?,8?,9-,10?/m0/s1.
What are the key properties of (3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate?
(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate has a molecular weight of 199.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate is sourced from PubChem (CID 64745122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).