benzyl (4S)-4-[(E)-3-(diethylamino)prop-2-enoyl]-1,3-oxazolidine-3-carboxylate

C18H24N2O4 — CID 15487455

IUPACbenzyl (4S)-4-[(E)-3-(diethylamino)prop-2-enoyl]-1,3-oxazolidine-3-carboxylate
SMILESCCN(/C=C/C(=O)[C@@H]1COCN1C(=O)OCc1ccccc1)CC
InChIInChI=1S/C18H24N2O4/c1-3-19(4-2)11-10-17(21)16-13-23-14-20(16)18(22)24-12-15-8-6-5-7-9-15/h5-11,16H,3-4,12-14H2,1-2H3/b11-10+/t16-/m0/s1
InChIKeyVDRONSAHHVUQOC-OFAQMXQXSA-N
MW332.40 g/mol
LogP2.41
Rot. Bonds7

About benzyl (4S)-4-[(E)-3-(diethylamino)prop-2-enoyl]-1,3-oxazolidine-3-carboxylate

benzyl (4S)-4-[(E)-3-(diethylamino)prop-2-enoyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 15487455) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is benzyl (4S)-4-[(E)-3-(diethylamino)prop-2-enoyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-4-[(E)-3-(diethylamino)prop-2-enoyl]-1,3-oxazolidine-3-carboxylate
PubChem CID15487455
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Namebenzyl (4S)-4-[(E)-3-(diethylamino)prop-2-enoyl]-1,3-oxazolidine-3-carboxylate
SMILESCCN(/C=C/C(=O)[C@@H]1COCN1C(=O)OCc1ccccc1)CC
InChIInChI=1S/C18H24N2O4/c1-3-19(4-2)11-10-17(21)16-13-23-14-20(16)18(22)24-12-15-8-6-5-7-9-15/h5-11,16H,3-4,12-14H2,1-2H3/b11-10+/t16-/m0/s1
InChIKeyVDRONSAHHVUQOC-OFAQMXQXSA-N
XLogP2.41
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
CID 688328
3-O-benzyl 4-O-methyl (4S)-1,3-oxazolidine-3,4-dicarboxylate
CID 14630870
benzyl (4R)-4-[(2,6-dimethylphenyl)carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 53243017
5-(3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl)pentanoic acid
CID 57109367
benzyl (3R)-3-(aminomethyl)morpholine-4-carboxylate
CID 91666877
benzyl 3-(2-bromoacetyl)morpholine-4-carboxylate
CID 104701369
benzyl (4R)-4-methyl-1,3-oxazolidine-3-carboxylate;benzyl 1,3-oxazolidine-3-carboxylate;bis(carbon dioxide)
CID 160599386
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
benzyl (4S)-5-hydroxy-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 11737177
benzyl (2S)-2-[dimethylamino(hydroxy)methyl]azetidine-1-carboxylate
CID 143448377
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
CID 88573099

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[(E)-3-(diethylamino)prop-2-enoyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-4-[(E)-3-(diethylamino)prop-2-enoyl]-1,3-oxazolidine-3-carboxylate (CID 15487455) is benzyl (4S)-4-[(E)-3-(diethylamino)prop-2-enoyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-4-[(E)-3-(diethylamino)prop-2-enoyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-4-[(E)-3-(diethylamino)prop-2-enoyl]-1,3-oxazolidine-3-carboxylate is CCN(/C=C/C(=O)[C@@H]1COCN1C(=O)OCc1ccccc1)CC.
What is the InChIKey of benzyl (4S)-4-[(E)-3-(diethylamino)prop-2-enoyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is VDRONSAHHVUQOC-OFAQMXQXSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-3-19(4-2)11-10-17(21)16-13-23-14-20(16)18(22)24-12-15-8-6-5-7-9-15/h5-11,16H,3-4,12-14H2,1-2H3/b11-10+/t16-/m0/s1.
What are the key properties of benzyl (4S)-4-[(E)-3-(diethylamino)prop-2-enoyl]-1,3-oxazolidine-3-carboxylate?
benzyl (4S)-4-[(E)-3-(diethylamino)prop-2-enoyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[(E)-3-(diethylamino)prop-2-enoyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 15487455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).