benzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate

C19H18N2O6 — CID 10785373

IUPACbenzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESO=C1OCN(C(=O)OCc2ccccc2)[C@H]1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O6/c22-18-17(11-10-15-8-4-5-9-16(15)21(24)25)20(13-27-18)19(23)26-12-14-6-2-1-3-7-14/h1-9,17H,10-13H2/t17-/m0/s1
InChIKeyDQZMNFDGAOZCPY-KRWDZBQOSA-N
MW370.36 g/mol
LogP3.05
Rot. Bonds6

About benzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate

benzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 10785373) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is benzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID10785373
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Namebenzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESO=C1OCN(C(=O)OCc2ccccc2)[C@H]1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O6/c22-18-17(11-10-15-8-4-5-9-16(15)21(24)25)20(13-27-18)19(23)26-12-14-6-2-1-3-7-14/h1-9,17H,10-13H2/t17-/m0/s1
InChIKeyDQZMNFDGAOZCPY-KRWDZBQOSA-N
XLogP3.05
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (4R)-5-oxo-4-(sulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 101064250
benzyl (4S)-4-(bromomethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 67707384
benzyl 4-(3,3-difluoropropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 174342570
5-[(4R)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]pentanoic acid
CID 139786436
benzyl 4-(3,3-dimethoxypropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 59168843
benzyl (4S)-4-[5-(1,3-dioxolan-2-yl)-3-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 15669878
benzyl (4S)-4-[3-(dibenzylamino)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 70149500
benzyl (4S)-4-(4,4-dimethoxybutyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10947705
benzyl (4S)-4-(2-diethoxyphosphanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 67742203
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
benzyl 4-[2-[ethoxy(methyl)phosphoryl]ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 14596285
benzyl (5S)-5-[(2-nitrophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxylate
CID 1238868

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate (CID 10785373) is benzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate is O=C1OCN(C(=O)OCc2ccccc2)[C@H]1CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of benzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is DQZMNFDGAOZCPY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N2O6/c22-18-17(11-10-15-8-4-5-9-16(15)21(24)25)20(13-27-18)19(23)26-12-14-6-2-1-3-7-14/h1-9,17H,10-13H2/t17-/m0/s1.
What are the key properties of benzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
benzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 370.36 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[2-(2-nitrophenyl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10785373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).