butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride

C14H30ClNO3 — CID 162120972

IUPACbutyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride
SMILESCCCCOC(=O)C[C@@H](OC)[C@@H](NC)[C@@H](C)CC.Cl
InChIInChI=1S/C14H29NO3.ClH/c1-6-8-9-18-13(16)10-12(17-5)14(15-4)11(3)7-2;/h11-12,14-15H,6-10H2,1-5H3;1H/t11-,12+,14-;/m0./s1
InChIKeyZHJZLQSKTXXLLH-BMZHGHOISA-N
MW295.85 g/mol
LogP2.79
Rot. Bonds10

About butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride

butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride (PubChem CID 162120972) has the molecular formula C14H30ClNO3 and a molecular weight of 295.85 g/mol. Its IUPAC name is butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride.

Molecular Properties

Compound Namebutyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride
PubChem CID162120972
Molecular FormulaC14H30ClNO3
Molecular Weight295.85 g/mol
Exact Mass295.19
IUPAC Namebutyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride
SMILESCCCCOC(=O)C[C@@H](OC)[C@@H](NC)[C@@H](C)CC.Cl
InChIInChI=1S/C14H29NO3.ClH/c1-6-8-9-18-13(16)10-12(17-5)14(15-4)11(3)7-2;/h11-12,14-15H,6-10H2,1-5H3;1H/t11-,12+,14-;/m0./s1
InChIKeyZHJZLQSKTXXLLH-BMZHGHOISA-N
XLogP2.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride
CID 14730240
butyl 2-(2-methoxypropylamino)acetate
CID 102698141
nonyl 4-hydroxy-3-methylpentanoate
CID 19013949
pentyl 4,4-dihydroxy-3-methylbutanoate
CID 89428735
1-O-methyl 4-O-octadecyl 2-methylbutanedioate
CID 66548315
2-(1-methoxyethoxy)ethyl 3,4-dimethyloctanoate
CID 20729081
nonyl 3-methylbutanoate
CID 5463914
butyl 2-(methylamino)acetate;methane
CID 157477406
1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate
CID 139971649
butyl 3-methyldodecanoate
CID 88963101
3-O-butan-2-yl 1-O-octyl propanedioate
CID 91703518
1-O-butyl 3-O-(3,3-dimethylbutan-2-yl) propanedioate
CID 91717917

Frequently Asked Questions

What is the IUPAC name of butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride?
The IUPAC name of butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride (CID 162120972) is butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride.
What is the SMILES notation for butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride?
The canonical SMILES for butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride is CCCCOC(=O)C[C@@H](OC)[C@@H](NC)[C@@H](C)CC.Cl.
What is the InChIKey of butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride?
The InChIKey is ZHJZLQSKTXXLLH-BMZHGHOISA-N. The full InChI is InChI=1S/C14H29NO3.ClH/c1-6-8-9-18-13(16)10-12(17-5)14(15-4)11(3)7-2;/h11-12,14-15H,6-10H2,1-5H3;1H/t11-,12+,14-;/m0./s1.
What are the key properties of butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride?
butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride has a molecular weight of 295.85 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride is sourced from PubChem (CID 162120972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).