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

C17H24NO5P — CID 167329234

IUPACbenzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phosphanyloxyethyl)-1,3-oxazolidine-3-carboxylate
SMILES[2H][C@]1(CCOP)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H24NO5P/c1-17(2,3)15-18(13(9-10-22-24)14(19)23-15)16(20)21-11-12-7-5-4-6-8-12/h4-8,13,15H,9-11,24H2,1-3H3/t13-,15-/m0/s1/i13D
InChIKeyDOCGKSHCKGPNMP-WAGSHDPZSA-N
MW354.36 g/mol
LogP3.12
Rot. Bonds5

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

benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phosphanyloxyethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 167329234) has the molecular formula C17H24NO5P and a molecular weight of 354.36 g/mol. Its IUPAC name is benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phosphanyloxyethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phosphanyloxyethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID167329234
Molecular FormulaC17H24NO5P
Molecular Weight354.36 g/mol
Exact Mass354.15
IUPAC Namebenzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phosphanyloxyethyl)-1,3-oxazolidine-3-carboxylate
SMILES[2H][C@]1(CCOP)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H24NO5P/c1-17(2,3)15-18(13(9-10-22-24)14(19)23-15)16(20)21-11-12-7-5-4-6-8-12/h4-8,13,15H,9-11,24H2,1-3H3/t13-,15-/m0/s1/i13D
InChIKeyDOCGKSHCKGPNMP-WAGSHDPZSA-N
XLogP3.12
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 154721106
benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 57221945
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 167329222
benzyl (2S,4S)-4-[(2S)-butan-2-yl]-2-tert-butyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 172639718
benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 146465305
benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 155933508
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 4-ethenyl-2-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 22400746
ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate
CID 10875824
benzyl 2-tert-butyl-4-(hydroxymethyl)-4-methyl-1,3-oxazolidine-3-carboxylate
CID 11573109
4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate
CID 134842124

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phosphanyloxyethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phosphanyloxyethyl)-1,3-oxazolidine-3-carboxylate (CID 167329234) is benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phosphanyloxyethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phosphanyloxyethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phosphanyloxyethyl)-1,3-oxazolidine-3-carboxylate is [2H][C@]1(CCOP)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phosphanyloxyethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is DOCGKSHCKGPNMP-WAGSHDPZSA-N. The full InChI is InChI=1S/C17H24NO5P/c1-17(2,3)15-18(13(9-10-22-24)14(19)23-15)16(20)21-11-12-7-5-4-6-8-12/h4-8,13,15H,9-11,24H2,1-3H3/t13-,15-/m0/s1/i13D.
What are the key properties of benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phosphanyloxyethyl)-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phosphanyloxyethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 3.12, 5 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-deuterio-5-oxo-4-(2-phosphanyloxyethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 167329234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).