methyl (4S)-4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxooxolane-3-carboxylate

C23H25NO6 — CID 155937271

IUPACmethyl (4S)-4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxooxolane-3-carboxylate
SMILESCOC(=O)C1C(=O)OC[C@H]1CCN(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H25NO6/c1-28-21(25)20-19(16-29-22(20)26)12-13-24(14-17-8-4-2-5-9-17)23(27)30-15-18-10-6-3-7-11-18/h2-11,19-20H,12-16H2,1H3/t19-,20?/m1/s1
InChIKeyUGCSVDMCOWUNDK-FIWHBWSRSA-N
MW411.45 g/mol
LogP3.18
Rot. Bonds8

About methyl (4S)-4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxooxolane-3-carboxylate

methyl (4S)-4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxooxolane-3-carboxylate (PubChem CID 155937271) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is methyl (4S)-4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxooxolane-3-carboxylate
PubChem CID155937271
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Namemethyl (4S)-4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxooxolane-3-carboxylate
SMILESCOC(=O)C1C(=O)OC[C@H]1CCN(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C23H25NO6/c1-28-21(25)20-19(16-29-22(20)26)12-13-24(14-17-8-4-2-5-9-17)23(27)30-15-18-10-6-3-7-11-18/h2-11,19-20H,12-16H2,1H3/t19-,20?/m1/s1
InChIKeyUGCSVDMCOWUNDK-FIWHBWSRSA-N
XLogP3.18
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-benzyl-N-[(5-oxooxolan-3-yl)methyl]carbamate
CID 122369065
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
methyl (Z)-5-[benzyl(phenylmethoxycarbonyl)amino]-2-bromopent-2-enoate
CID 11133799
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
benzyl N-benzyl-N-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxopropyl]carbamate
CID 141155512
benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
CID 88573099
2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-(2-hydroxyethyl)carbamic acid
CID 18423744
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
benzyl N-amino-N-benzylcarbamate;hydrochloride
CID 172789622
methyl (1S,2S,3S,4R)-3-[benzyl(phenylmethoxycarbonyl)amino]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 102354062
benzyl N-benzyl-N-[(hydroxymethyldisulfanyl)methyl]carbamate
CID 90352441
benzyl N,N-bis(2-hydroxyethyl)carbamate
CID 23498447

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl (4S)-4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxooxolane-3-carboxylate (CID 155937271) is methyl (4S)-4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl (4S)-4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxooxolane-3-carboxylate is COC(=O)C1C(=O)OC[C@H]1CCN(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of methyl (4S)-4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxooxolane-3-carboxylate?
The InChIKey is UGCSVDMCOWUNDK-FIWHBWSRSA-N. The full InChI is InChI=1S/C23H25NO6/c1-28-21(25)20-19(16-29-22(20)26)12-13-24(14-17-8-4-2-5-9-17)23(27)30-15-18-10-6-3-7-11-18/h2-11,19-20H,12-16H2,1H3/t19-,20?/m1/s1.
What are the key properties of methyl (4S)-4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxooxolane-3-carboxylate?
methyl (4S)-4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxooxolane-3-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[2-[benzyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 155937271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).