benzyl 3-(aminomethyl)-5,5,5-trideuterio-3-methylpentanoate

C14H21NO2 — CID 149451120

IUPACbenzyl 3-(aminomethyl)-5,5,5-trideuterio-3-methylpentanoate
SMILES[2H]C([2H])([2H])CC(C)(CN)CC(=O)OCc1ccccc1
InChIInChI=1S/C14H21NO2/c1-3-14(2,11-15)9-13(16)17-10-12-7-5-4-6-8-12/h4-8H,3,9-11,15H2,1-2H3/i1D3
InChIKeyYXQSMMOYEGMBEC-FIBGUPNXSA-N
MW238.35 g/mol
LogP2.49
Rot. Bonds7

About benzyl 3-(aminomethyl)-5,5,5-trideuterio-3-methylpentanoate

benzyl 3-(aminomethyl)-5,5,5-trideuterio-3-methylpentanoate (PubChem CID 149451120) has the molecular formula C14H21NO2 and a molecular weight of 238.35 g/mol. Its IUPAC name is benzyl 3-(aminomethyl)-5,5,5-trideuterio-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl 3-(aminomethyl)-5,5,5-trideuterio-3-methylpentanoate
PubChem CID149451120
Molecular FormulaC14H21NO2
Molecular Weight238.35 g/mol
Exact Mass238.18
IUPAC Namebenzyl 3-(aminomethyl)-5,5,5-trideuterio-3-methylpentanoate
SMILES[2H]C([2H])([2H])CC(C)(CN)CC(=O)OCc1ccccc1
InChIInChI=1S/C14H21NO2/c1-3-14(2,11-15)9-13(16)17-10-12-7-5-4-6-8-12/h4-8H,3,9-11,15H2,1-2H3/i1D3
InChIKeyYXQSMMOYEGMBEC-FIBGUPNXSA-N
XLogP2.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-amino-3,3-dimethyl-4-oxobutanoate
CID 160826290
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 3,3-dimethoxybutanoate
CID 134185532
benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate
CID 123384923
benzyl 3,3-dimethylpent-4-enoate
CID 13236797
benzyl 2-aminoacetate
CID 122130027
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346
benzyl 4,4,4-trideuterio-3-oxobutanoate
CID 172839141
benzyl 2-aminoacetate;hydrochloride
CID 11701227
5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(aminomethyl)-5,5,5-trideuterio-3-methylpentanoate?
The IUPAC name of benzyl 3-(aminomethyl)-5,5,5-trideuterio-3-methylpentanoate (CID 149451120) is benzyl 3-(aminomethyl)-5,5,5-trideuterio-3-methylpentanoate.
What is the SMILES notation for benzyl 3-(aminomethyl)-5,5,5-trideuterio-3-methylpentanoate?
The canonical SMILES for benzyl 3-(aminomethyl)-5,5,5-trideuterio-3-methylpentanoate is [2H]C([2H])([2H])CC(C)(CN)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(aminomethyl)-5,5,5-trideuterio-3-methylpentanoate?
The InChIKey is YXQSMMOYEGMBEC-FIBGUPNXSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-14(2,11-15)9-13(16)17-10-12-7-5-4-6-8-12/h4-8H,3,9-11,15H2,1-2H3/i1D3.
What are the key properties of benzyl 3-(aminomethyl)-5,5,5-trideuterio-3-methylpentanoate?
benzyl 3-(aminomethyl)-5,5,5-trideuterio-3-methylpentanoate has a molecular weight of 238.35 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(aminomethyl)-5,5,5-trideuterio-3-methylpentanoate is sourced from PubChem (CID 149451120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).