ethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate

C15H21NO3 — CID 171371464

IUPACethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](NCc2ccccc2)CCO1
InChIInChI=1S/C15H21NO3/c1-2-18-15(17)14-10-13(8-9-19-14)16-11-12-6-4-3-5-7-12/h3-7,13-14,16H,2,8-11H2,1H3/t13-,14-/m0/s1
InChIKeyNTIWNUBYKJENME-KBPBESRZSA-N
MW263.34 g/mol
LogP1.89
Rot. Bonds5

About ethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate

ethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate (PubChem CID 171371464) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate
PubChem CID171371464
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](NCc2ccccc2)CCO1
InChIInChI=1S/C15H21NO3/c1-2-18-15(17)14-10-13(8-9-19-14)16-11-12-6-4-3-5-7-12/h3-7,13-14,16H,2,8-11H2,1H3/t13-,14-/m0/s1
InChIKeyNTIWNUBYKJENME-KBPBESRZSA-N
XLogP1.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2S,4S)-4-(benzylamino)oxane-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

methyl 4-(benzylamino)oxolane-2-carboxylate
CID 170166126
methyl 4-(benzylamino)oxolane-2-carboxylate;hydrochloride
CID 170166125
ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate
CID 118993829
methyl 3-(benzylamino)cyclopentane-1-carboxylate
CID 67382791
methyl (1S)-3-(benzylamino)cyclopentane-1-carboxylate
CID 54515313
ethyl (2S)-5-(benzylamino)piperidine-2-carboxylate
CID 175512442
ethyl (2R,4S)-4-aminooxane-2-carboxylate
CID 170901195
ethyl 2-(benzylcarbamoyl)cyclopropane-1-carboxylate
CID 102105176
ethyl (2S,4S)-4-phenylsulfanyloxolane-2-carboxylate
CID 101458998
ethyl 1-acetyl-3-(benzylamino)cyclopentane-1-carboxylate
CID 72761340
ethyl 2-amino-4-methylcyclohexane-1-carboxylate;ethyl 2-(benzylamino)-4-methylcyclohexane-1-carboxylate;palladium;dihydrate
CID 158606439
ethyl 3-(benzylamino)-5-propan-2-ylpiperidine-1-carboxylate
CID 83993632

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate?
The IUPAC name of ethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate (CID 171371464) is ethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate?
The canonical SMILES for ethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H](NCc2ccccc2)CCO1.
What is the InChIKey of ethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate?
The InChIKey is NTIWNUBYKJENME-KBPBESRZSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-18-15(17)14-10-13(8-9-19-14)16-11-12-6-4-3-5-7-12/h3-7,13-14,16H,2,8-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of ethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate?
ethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate is sourced from PubChem (CID 171371464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).