tert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate

C17H21NO6 — CID 155709982

IUPACtert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1COC(=O)[C@@H]1CCC(=O)c1ccc(O)cc1
InChIInChI=1S/C17H21NO6/c1-17(2,3)24-16(22)18-10-23-15(21)13(18)8-9-14(20)11-4-6-12(19)7-5-11/h4-7,13,19H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyUOERHNZZDHQRBB-ZDUSSCGKSA-N
MW335.36 g/mol
LogP2.48
Rot. Bonds4

About tert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 155709982) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID155709982
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Nametert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1COC(=O)[C@@H]1CCC(=O)c1ccc(O)cc1
InChIInChI=1S/C17H21NO6/c1-17(2,3)24-16(22)18-10-23-15(21)13(18)8-9-14(20)11-4-6-12(19)7-5-11/h4-7,13,19H,8-10H2,1-3H3/t13-/m0/s1
InChIKeyUOERHNZZDHQRBB-ZDUSSCGKSA-N
XLogP2.48
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (4S)-4-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 155709971
1,2-dichloroethane;ethane;3-[3-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3-oxazolidin-4-yl]propanoic acid
CID 91030917
tert-butyl (4S)-5-oxo-4-[3-oxo-3-(4-phenylmethoxybenzoyl)oxypropyl]-1,3-oxazolidine-3-carboxylate
CID 167097686
tert-butyl (4S)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 142751695
tert-butyl 5-oxo-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 175668395
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-oxomorpholine-4-carboxylate;ethane
CID 154673173
tert-butyl N-(2-aminophenyl)carbamate;5-(3-methoxycarbonyl-5-oxo-1,3-oxazolidin-4-yl)pentanoic acid;methyl 4-[5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-5-oxopentyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 159211057
4-O-benzyl 3-O-tert-butyl (4S)-6-oxo-1,3-oxazinane-3,4-dicarboxylate
CID 10568792
tert-butyl 3-[2-(4-methylphenyl)-2-oxoethyl]morpholine-4-carboxylate
CID 104855099
tert-butyl 2-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazolidine-3-carboxylate
CID 70382178
tert-butyl (2S,4S)-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245812
tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate
CID 170717202

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate (CID 155709982) is tert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1COC(=O)[C@@H]1CCC(=O)c1ccc(O)cc1.
What is the InChIKey of tert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is UOERHNZZDHQRBB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21NO6/c1-17(2,3)24-16(22)18-10-23-15(21)13(18)8-9-14(20)11-4-6-12(19)7-5-11/h4-7,13,19H,8-10H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[3-(4-hydroxyphenyl)-3-oxopropyl]-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 155709982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).