methyl (6S)-7-amino-6-methylheptanoate

C9H19NO2 — CID 163456420

IUPACmethyl (6S)-7-amino-6-methylheptanoate
SMILESCOC(=O)CCCC[C@H](C)CN
InChIInChI=1S/C9H19NO2/c1-8(7-10)5-3-4-6-9(11)12-2/h8H,3-7,10H2,1-2H3/t8-/m0/s1
InChIKeyBKWRCCNYLMWIFA-QMMMGPOBSA-N
MW173.26 g/mol
LogP1.31
Rot. Bonds6

About methyl (6S)-7-amino-6-methylheptanoate

methyl (6S)-7-amino-6-methylheptanoate (PubChem CID 163456420) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is methyl (6S)-7-amino-6-methylheptanoate.

Molecular Properties

Compound Namemethyl (6S)-7-amino-6-methylheptanoate
PubChem CID163456420
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Namemethyl (6S)-7-amino-6-methylheptanoate
SMILESCOC(=O)CCCC[C@H](C)CN
InChIInChI=1S/C9H19NO2/c1-8(7-10)5-3-4-6-9(11)12-2/h8H,3-7,10H2,1-2H3/t8-/m0/s1
InChIKeyBKWRCCNYLMWIFA-QMMMGPOBSA-N
XLogP1.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-methylnonadecanedioate
CID 89439795
dimethyl 4-methyltetradecanedioate
CID 87116988
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 23-methylpentacosanoate
CID 15047975
methyl 11-methyltridecanoate
CID 14122942
dimethyl 4,9-dimethyldodecanedioate
CID 102494316
methyl 7-methyldodecanoate
CID 162457531
methyl 17-methyltetracosanoate
CID 91697154
methyl 10,15-dimethylheptadecanoate
CID 162457552
methyl 9,13-dimethylpentadecanoate
CID 162457550
methyl 21-methyldocosanoate
CID 14178788
dimethyl 2-methylnonanedioate
CID 560319

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-7-amino-6-methylheptanoate?
The IUPAC name of methyl (6S)-7-amino-6-methylheptanoate (CID 163456420) is methyl (6S)-7-amino-6-methylheptanoate.
What is the SMILES notation for methyl (6S)-7-amino-6-methylheptanoate?
The canonical SMILES for methyl (6S)-7-amino-6-methylheptanoate is COC(=O)CCCC[C@H](C)CN.
What is the InChIKey of methyl (6S)-7-amino-6-methylheptanoate?
The InChIKey is BKWRCCNYLMWIFA-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19NO2/c1-8(7-10)5-3-4-6-9(11)12-2/h8H,3-7,10H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (6S)-7-amino-6-methylheptanoate?
methyl (6S)-7-amino-6-methylheptanoate has a molecular weight of 173.26 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-7-amino-6-methylheptanoate is sourced from PubChem (CID 163456420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).