benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate

C21H29NO5 — CID 155933508

IUPACbenzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)[C@@H]1OC(=O)[C@H](CC2CCOCC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO5/c1-21(2,3)19-22(20(24)26-14-16-7-5-4-6-8-16)17(18(23)27-19)13-15-9-11-25-12-10-15/h4-8,15,17,19H,9-14H2,1-3H3/t17-,19-/m0/s1
InChIKeyRJMSWBBORJDJGQ-HKUYNNGSSA-N
MW375.47 g/mol
LogP3.74
Rot. Bonds4

About benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate

benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 155933508) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID155933508
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Namebenzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)[C@@H]1OC(=O)[C@H](CC2CCOCC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H29NO5/c1-21(2,3)19-22(20(24)26-14-16-7-5-4-6-8-16)17(18(23)27-19)13-15-9-11-25-12-10-15/h4-8,15,17,19H,9-14H2,1-3H3/t17-,19-/m0/s1
InChIKeyRJMSWBBORJDJGQ-HKUYNNGSSA-N
XLogP3.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 146465305
benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 57221945
benzyl (2S,4S)-4-[(2S)-butan-2-yl]-2-tert-butyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 172639718
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 154721106
2-(oxan-4-ylmethyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CID 68804937
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phosphanyloxyethyl)-1,3-oxazolidine-3-carboxylate
CID 167329234
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 167329222
benzyl (2S,4S)-1-methyl-4-(oxan-4-ylmethyl)pyrrolidine-2-carboxylate
CID 167711510
benzyl 2,4-dimethyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10198836
3-(2-methyl-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl)propanoic acid
CID 23252650
benzyl N-methyl-N-(oxan-4-ylmethyl)carbamate
CID 110752436
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate (CID 155933508) is benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate is CC(C)(C)[C@@H]1OC(=O)[C@H](CC2CCOCC2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is RJMSWBBORJDJGQ-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H29NO5/c1-21(2,3)19-22(20(24)26-14-16-7-5-4-6-8-16)17(18(23)27-19)13-15-9-11-25-12-10-15/h4-8,15,17,19H,9-14H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 155933508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).