tert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C20H27NO5 — CID 11537798

IUPACtert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOc1ccc(C#C[C@@H](O)[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H27NO5/c1-19(2,3)26-18(23)21-16(13-25-20(21,4)5)17(22)12-9-14-7-10-15(24-6)11-8-14/h7-8,10-11,16-17,22H,13H2,1-6H3/t16-,17-/m1/s1
InChIKeyGCSBQSGULDXVEU-IAGOWNOFSA-N
MW361.44 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11537798) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11537798
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Nametert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOc1ccc(C#C[C@@H](O)[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H27NO5/c1-19(2,3)26-18(23)21-16(13-25-20(21,4)5)17(22)12-9-14-7-10-15(24-6)11-8-14/h7-8,10-11,16-17,22H,13H2,1-6H3/t16-,17-/m1/s1
InChIKeyGCSBQSGULDXVEU-IAGOWNOFSA-N
XLogP2.78
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-4-[(S)-cyano(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11065036
tert-butyl (4S)-4-[(S)-(1,2,3,4,5,6-13C6)cyclohexatrienyl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 169442028
tert-butyl (4S)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11024112
tert-butyl (4R)-4-[(4-methoxyphenyl)iminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15675076
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11449120
[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-trifluoroboranuide
CID 135003670
tert-butyl (4R)-4-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10491379
tert-butyl (4S)-4-[(1S,2S)-1,2-dihydroxy-3-methoxy-2-methyl-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15344420
tert-butyl (4R)-4-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11392503
tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102124080
tert-butyl (4R)-4-[(1R)-1,2-dimethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 171108497
tert-butyl (4R)-4-[(S)-hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopyrrolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 167435608

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11537798) is tert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COc1ccc(C#C[C@@H](O)[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GCSBQSGULDXVEU-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H27NO5/c1-19(2,3)26-18(23)21-16(13-25-20(21,4)5)17(22)12-9-14-7-10-15(24-6)11-8-14/h7-8,10-11,16-17,22H,13H2,1-6H3/t16-,17-/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(1R)-1-hydroxy-3-(4-methoxyphenyl)prop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11537798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).