benzyl 3-amino-3-(2-methylpropyl)oxirane-2-carboxylate

C14H19NO3 — CID 151733339

IUPACbenzyl 3-amino-3-(2-methylpropyl)oxirane-2-carboxylate
SMILESCC(C)CC1(N)OC1C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-10(2)8-14(15)12(18-14)13(16)17-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9,15H2,1-2H3
InChIKeyRLADDGKYWZNICK-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.83
Rot. Bonds5

About benzyl 3-amino-3-(2-methylpropyl)oxirane-2-carboxylate

benzyl 3-amino-3-(2-methylpropyl)oxirane-2-carboxylate (PubChem CID 151733339) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is benzyl 3-amino-3-(2-methylpropyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-amino-3-(2-methylpropyl)oxirane-2-carboxylate
PubChem CID151733339
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namebenzyl 3-amino-3-(2-methylpropyl)oxirane-2-carboxylate
SMILESCC(C)CC1(N)OC1C(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-10(2)8-14(15)12(18-14)13(16)17-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9,15H2,1-2H3
InChIKeyRLADDGKYWZNICK-UHFFFAOYSA-N
XLogP1.83
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze benzyl 3-amino-3-(2-methylpropyl)oxirane-2-carboxylate 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 (2S)-2-cyclopropylpropanoate
CID 59779045
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl 3-methyl-4-[(4R,5R)-2,4,5-trimethyl-1,3-dioxolan-2-yl]butanoate
CID 134971426
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 1,3-dioxole-2-carboxylate
CID 91151024
benzyl 5-propan-2-yloxyoxane-2-carboxylate
CID 121379741
benzyl 3-methylbutanoate;ethyl 3-methylbutanoate;phenylmethanol
CID 159024210
benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate
CID 10633400
4-O-tert-butyl 5-O-(1-oxo-1-phenylmethoxypropan-2-yl) (4R,5R)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 122671184
dibenzyl 1,3,4-oxadiazolidine-2,5-dicarboxylate
CID 166712789
benzyl 3-methyl-2H-azirine-2-carboxylate
CID 121219236
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-3-(2-methylpropyl)oxirane-2-carboxylate?
The IUPAC name of benzyl 3-amino-3-(2-methylpropyl)oxirane-2-carboxylate (CID 151733339) is benzyl 3-amino-3-(2-methylpropyl)oxirane-2-carboxylate.
What is the SMILES notation for benzyl 3-amino-3-(2-methylpropyl)oxirane-2-carboxylate?
The canonical SMILES for benzyl 3-amino-3-(2-methylpropyl)oxirane-2-carboxylate is CC(C)CC1(N)OC1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-amino-3-(2-methylpropyl)oxirane-2-carboxylate?
The InChIKey is RLADDGKYWZNICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(2)8-14(15)12(18-14)13(16)17-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9,15H2,1-2H3.
What are the key properties of benzyl 3-amino-3-(2-methylpropyl)oxirane-2-carboxylate?
benzyl 3-amino-3-(2-methylpropyl)oxirane-2-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-3-(2-methylpropyl)oxirane-2-carboxylate is sourced from PubChem (CID 151733339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).