methyl (3S)-5-methyl-3-(methylamino)hexanoate

C9H19NO2 — CID 135014341

IUPACmethyl (3S)-5-methyl-3-(methylamino)hexanoate
SMILESCN[C@H](CC(=O)OC)CC(C)C
InChIInChI=1S/C9H19NO2/c1-7(2)5-8(10-3)6-9(11)12-4/h7-8,10H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyRXRBXNAZPDBXNV-QMMMGPOBSA-N
MW173.26 g/mol
LogP1.18
Rot. Bonds5

About methyl (3S)-5-methyl-3-(methylamino)hexanoate

methyl (3S)-5-methyl-3-(methylamino)hexanoate (PubChem CID 135014341) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is methyl (3S)-5-methyl-3-(methylamino)hexanoate.

Molecular Properties

Compound Namemethyl (3S)-5-methyl-3-(methylamino)hexanoate
PubChem CID135014341
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Namemethyl (3S)-5-methyl-3-(methylamino)hexanoate
SMILESCN[C@H](CC(=O)OC)CC(C)C
InChIInChI=1S/C9H19NO2/c1-7(2)5-8(10-3)6-9(11)12-4/h7-8,10H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyRXRBXNAZPDBXNV-QMMMGPOBSA-N
XLogP1.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-methyl-2-(pyrrolidin-2-yl)propanoate
CID 5323864
tert-Butyl (3R)-3-amino-5-methyl-hexanoate
CID 2733825
Methyl 2-(pyrrolidin-2-yl)propanoate
CID 13778723
Ethyl 3-amino-5-methylhexanoate hydrochloride
CID 18321690
methyl (3S)-3-amino-5-methylhexanoate hydrochloride
CID 137698660
methyl (3R,4S)-3-amino-4-methylhexanoate hydrochloride
CID 137951694
Methyl 3-amino-5-methylhexanoate hydrochloride
CID 71307027
methyl (3R)-3-amino-5-methylhexanoate hydrochloride
CID 137952261
methyl (3S)-5-methyl-3-(methylamino)hexanoate hydrochloride
CID 167728182
(S)-5-Methyl-3-(methylamino)hexanoic acid hydrochloride
CID 167731681
(3R)-5-methyl-3-(methylamino)hexanoic acid hydrochloride
CID 167736504
methyl (3R,4S)-4-methyl-3-(methylamino)hexanoate hydrochloride
CID 177799534

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-methyl-3-(methylamino)hexanoate?
The IUPAC name of methyl (3S)-5-methyl-3-(methylamino)hexanoate (CID 135014341) is methyl (3S)-5-methyl-3-(methylamino)hexanoate.
What is the SMILES notation for methyl (3S)-5-methyl-3-(methylamino)hexanoate?
The canonical SMILES for methyl (3S)-5-methyl-3-(methylamino)hexanoate is CN[C@H](CC(=O)OC)CC(C)C.
What is the InChIKey of methyl (3S)-5-methyl-3-(methylamino)hexanoate?
The InChIKey is RXRBXNAZPDBXNV-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19NO2/c1-7(2)5-8(10-3)6-9(11)12-4/h7-8,10H,5-6H2,1-4H3/t8-/m0/s1.
What are the key properties of methyl (3S)-5-methyl-3-(methylamino)hexanoate?
methyl (3S)-5-methyl-3-(methylamino)hexanoate has a molecular weight of 173.26 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-methyl-3-(methylamino)hexanoate is sourced from PubChem (CID 135014341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).