methyl 4-(benzylamino)oxolane-2-carboxylate;hydrochloride

C13H18ClNO3 — CID 170166125

IUPACmethyl 4-(benzylamino)oxolane-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CC(NCc2ccccc2)CO1.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-16-13(15)12-7-11(9-17-12)14-8-10-5-3-2-4-6-10;/h2-6,11-12,14H,7-9H2,1H3;1H
InChIKeyNMSBCMLEKHZOFH-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.53
Rot. Bonds4

About methyl 4-(benzylamino)oxolane-2-carboxylate;hydrochloride

methyl 4-(benzylamino)oxolane-2-carboxylate;hydrochloride (PubChem CID 170166125) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl 4-(benzylamino)oxolane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(benzylamino)oxolane-2-carboxylate;hydrochloride
PubChem CID170166125
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl 4-(benzylamino)oxolane-2-carboxylate;hydrochloride
SMILESCOC(=O)C1CC(NCc2ccccc2)CO1.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-16-13(15)12-7-11(9-17-12)14-8-10-5-3-2-4-6-10;/h2-6,11-12,14H,7-9H2,1H3;1H
InChIKeyNMSBCMLEKHZOFH-UHFFFAOYSA-N
XLogP1.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(benzylamino)oxolane-2-carboxylate
CID 170166126
ethyl (2S,4S)-4-(benzylamino)oxane-2-carboxylate
CID 171371464
methyl 3-(benzylamino)cyclopentane-1-carboxylate
CID 67382791
methyl (1S)-3-(benzylamino)cyclopentane-1-carboxylate
CID 54515313
methyl (2S,4S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]oxolane-2-carboxylate
CID 122533690
(2S,4S)-4-(phenylmethoxycarbonylamino)oxolane-2-carboxylic acid
CID 166000781
methyl 5-(benzylamino)-1-cyclobutylpiperidine-3-carboxylate
CID 83993878
N-[(1R)-1-[4-[[(5-phenyloxolan-3-yl)amino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
CID 118417096
tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 18507079
methyl 2-(benzylamino)cyclohexane-1-carboxylate
CID 171324800
methyl 2-[5-(benzylamino)-1-propylpiperidin-3-yl]acetate
CID 83993524
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320

Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzylamino)oxolane-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-(benzylamino)oxolane-2-carboxylate;hydrochloride (CID 170166125) is methyl 4-(benzylamino)oxolane-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-(benzylamino)oxolane-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-(benzylamino)oxolane-2-carboxylate;hydrochloride is COC(=O)C1CC(NCc2ccccc2)CO1.Cl.
What is the InChIKey of methyl 4-(benzylamino)oxolane-2-carboxylate;hydrochloride?
The InChIKey is NMSBCMLEKHZOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.ClH/c1-16-13(15)12-7-11(9-17-12)14-8-10-5-3-2-4-6-10;/h2-6,11-12,14H,7-9H2,1H3;1H.
What are the key properties of methyl 4-(benzylamino)oxolane-2-carboxylate;hydrochloride?
methyl 4-(benzylamino)oxolane-2-carboxylate;hydrochloride has a molecular weight of 271.74 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzylamino)oxolane-2-carboxylate;hydrochloride is sourced from PubChem (CID 170166125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).