benzyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate

C16H21NO4 — CID 10880835

IUPACbenzyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OC[C@H](CCC=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-16(2)17(14(12-21-16)9-6-10-18)15(19)20-11-13-7-4-3-5-8-13/h3-5,7-8,10,14H,6,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyICMYCTQKZAAVAB-AWEZNQCLSA-N
MW291.35 g/mol
LogP2.74
Rot. Bonds5

About benzyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate

benzyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 10880835) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is benzyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate
PubChem CID10880835
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namebenzyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OC[C@H](CCC=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO4/c1-16(2)17(14(12-21-16)9-6-10-18)15(19)20-11-13-7-4-3-5-8-13/h3-5,7-8,10,14H,6,9,11-12H2,1-2H3/t14-/m0/s1
InChIKeyICMYCTQKZAAVAB-AWEZNQCLSA-N
XLogP2.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dimethyl-5-Phenyl-1,3-Oxazolidin-2-One
CID 237192
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
(3R,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 9972080
(3S,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 44351104
Ephedroxane
CID 161171
Benzyl 2-oxopyrrolidine-1-carboxylate
CID 10932936
3-Oxazolidinecarboxylic acid, 4-(1-methylethyl)-2,5-dioxo-, phenylmethyl ester, (4S)-
CID 11065729
Benzyl 3-formylpyrrolidine-1-carboxylate
CID 4620242
Benzyl 1-(tert-butoxycarbonyl)prolylalaninate
CID 333844
benzyl 2-[(1E)-3-(morpholin-4-yl)prop-1-en-1-yl]pyrrolidine-1-carboxylate
CID 6373779
(S)-benzyl 2-(oxazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 46889293

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate (CID 10880835) is benzyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate is CC1(C)OC[C@H](CCC=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is ICMYCTQKZAAVAB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2)17(14(12-21-16)9-6-10-18)15(19)20-11-13-7-4-3-5-8-13/h3-5,7-8,10,14H,6,9,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of benzyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate?
benzyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2,2-dimethyl-4-(3-oxopropyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 10880835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).