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

C14H30ClNO3 — CID 14730240

IUPACtert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride
SMILESCC[C@H](C)[C@H](NC)[C@@H](CC(=O)OC(C)(C)C)OC.Cl
InChIInChI=1S/C14H29NO3.ClH/c1-8-10(2)13(15-6)11(17-7)9-12(16)18-14(3,4)5;/h10-11,13,15H,8-9H2,1-7H3;1H/t10-,11+,13-;/m0./s1
InChIKeyJRXGCIIOQALIMZ-LWEGJDAASA-N
MW295.85 g/mol
LogP2.79
Rot. Bonds7

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

tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride (PubChem CID 14730240) has the molecular formula C14H30ClNO3 and a molecular weight of 295.85 g/mol. Its IUPAC name is tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride
PubChem CID14730240
Molecular FormulaC14H30ClNO3
Molecular Weight295.85 g/mol
Exact Mass295.19
IUPAC Nametert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride
SMILESCC[C@H](C)[C@H](NC)[C@@H](CC(=O)OC(C)(C)C)OC.Cl
InChIInChI=1S/C14H29NO3.ClH/c1-8-10(2)13(15-6)11(17-7)9-12(16)18-14(3,4)5;/h10-11,13,15H,8-9H2,1-7H3;1H/t10-,11+,13-;/m0./s1
InChIKeyJRXGCIIOQALIMZ-LWEGJDAASA-N
XLogP2.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-methoxy-4-(methylamino)pentanoate
CID 59021635
butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride
CID 162120972
tert-butyl (3S,4S,5S)-4-amino-3-methoxy-5-methylheptanoate
CID 126961489
tert-butyl (3R,4S,5S)-4-[chloro(methyl)amino]-3-methoxy-5-methylheptanoate
CID 89318075
tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 142406782
tert-butyl (3R,4S)-4-[chloro(methyl)amino]-3-methoxypentanoate
CID 89318052
tert-butyl (3S)-4-hydroxy-3-methylhexanoate
CID 59153209
tert-butyl (3R)-3-methylpentanoate
CID 158245009
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523
tert-butyl (3R,4S,5S)-4-[but-3-enoyl(methyl)amino]-3-methoxy-5-methylheptanoate
CID 155120910
ethyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoate
CID 118543734
tert-butyl (3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 10390669

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride?
The IUPAC name of tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride (CID 14730240) is tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride.
What is the SMILES notation for tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride?
The canonical SMILES for tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride is CC[C@H](C)[C@H](NC)[C@@H](CC(=O)OC(C)(C)C)OC.Cl.
What is the InChIKey of tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride?
The InChIKey is JRXGCIIOQALIMZ-LWEGJDAASA-N. The full InChI is InChI=1S/C14H29NO3.ClH/c1-8-10(2)13(15-6)11(17-7)9-12(16)18-14(3,4)5;/h10-11,13,15H,8-9H2,1-7H3;1H/t10-,11+,13-;/m0./s1.
What are the key properties of tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride?
tert-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, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoate;hydrochloride is sourced from PubChem (CID 14730240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).