benzyl (3R)-3-amino-3-(2,5-dioxocyclopentyl)-2-methylpropanoate

C16H19NO4 — CID 66720485

IUPACbenzyl (3R)-3-amino-3-(2,5-dioxocyclopentyl)-2-methylpropanoate
SMILESCC(C(=O)OCc1ccccc1)[C@H](N)C1C(=O)CCC1=O
InChIInChI=1S/C16H19NO4/c1-10(15(17)14-12(18)7-8-13(14)19)16(20)21-9-11-5-3-2-4-6-11/h2-6,10,14-15H,7-9,17H2,1H3/t10?,15-/m0/s1
InChIKeyZAAKEYWGTQJCBK-WRXSAAJRSA-N
MW289.33 g/mol
LogP1.24
Rot. Bonds5

About benzyl (3R)-3-amino-3-(2,5-dioxocyclopentyl)-2-methylpropanoate

benzyl (3R)-3-amino-3-(2,5-dioxocyclopentyl)-2-methylpropanoate (PubChem CID 66720485) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is benzyl (3R)-3-amino-3-(2,5-dioxocyclopentyl)-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-amino-3-(2,5-dioxocyclopentyl)-2-methylpropanoate
PubChem CID66720485
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namebenzyl (3R)-3-amino-3-(2,5-dioxocyclopentyl)-2-methylpropanoate
SMILESCC(C(=O)OCc1ccccc1)[C@H](N)C1C(=O)CCC1=O
InChIInChI=1S/C16H19NO4/c1-10(15(17)14-12(18)7-8-13(14)19)16(20)21-9-11-5-3-2-4-6-11/h2-6,10,14-15H,7-9,17H2,1H3/t10?,15-/m0/s1
InChIKeyZAAKEYWGTQJCBK-WRXSAAJRSA-N
XLogP1.24
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl (3R)-3-amino-3-(2,5-dioxocyclopentyl)-2-methylpropanoate 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

benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl 2-(4-oxopiperidin-1-yl)propanoate
CID 82342726
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate
CID 90829390
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid
CID 67782455
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
benzyl 2-amino-2-hydroxyacetate
CID 123342440

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-amino-3-(2,5-dioxocyclopentyl)-2-methylpropanoate?
The IUPAC name of benzyl (3R)-3-amino-3-(2,5-dioxocyclopentyl)-2-methylpropanoate (CID 66720485) is benzyl (3R)-3-amino-3-(2,5-dioxocyclopentyl)-2-methylpropanoate.
What is the SMILES notation for benzyl (3R)-3-amino-3-(2,5-dioxocyclopentyl)-2-methylpropanoate?
The canonical SMILES for benzyl (3R)-3-amino-3-(2,5-dioxocyclopentyl)-2-methylpropanoate is CC(C(=O)OCc1ccccc1)[C@H](N)C1C(=O)CCC1=O.
What is the InChIKey of benzyl (3R)-3-amino-3-(2,5-dioxocyclopentyl)-2-methylpropanoate?
The InChIKey is ZAAKEYWGTQJCBK-WRXSAAJRSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10(15(17)14-12(18)7-8-13(14)19)16(20)21-9-11-5-3-2-4-6-11/h2-6,10,14-15H,7-9,17H2,1H3/t10?,15-/m0/s1.
What are the key properties of benzyl (3R)-3-amino-3-(2,5-dioxocyclopentyl)-2-methylpropanoate?
benzyl (3R)-3-amino-3-(2,5-dioxocyclopentyl)-2-methylpropanoate has a molecular weight of 289.33 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-amino-3-(2,5-dioxocyclopentyl)-2-methylpropanoate is sourced from PubChem (CID 66720485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).