tert-butyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate

C18H25NO5 — CID 100949440

IUPACtert-butyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC[C@@](O)([C@@H](O)c2ccccc2)C1=O
InChIInChI=1S/C18H25NO5/c1-17(2,3)24-14(20)12-19-11-7-10-18(23,16(19)22)15(21)13-8-5-4-6-9-13/h4-6,8-9,15,21,23H,7,10-12H2,1-3H3/t15-,18+/m0/s1
InChIKeyKXXXBBJTULNDAB-MAUKXSAKSA-N
MW335.40 g/mol
LogP1.42
Rot. Bonds4

About tert-butyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate

tert-butyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate (PubChem CID 100949440) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate
PubChem CID100949440
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Nametert-butyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCC[C@@](O)([C@@H](O)c2ccccc2)C1=O
InChIInChI=1S/C18H25NO5/c1-17(2,3)24-14(20)12-19-11-7-10-18(23,16(19)22)15(21)13-8-5-4-6-9-13/h4-6,8-9,15,21,23H,7,10-12H2,1-3H3/t15-,18+/m0/s1
InChIKeyKXXXBBJTULNDAB-MAUKXSAKSA-N
XLogP1.42
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetic acid
CID 15519845
benzyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate
CID 100949439
tert-butyl 2-[(3E)-3-benzylidene-2-oxopiperidin-1-yl]acetate
CID 100949437
ethyl 2-[(3R)-3-benzyl-3-hydroxy-2-oxopiperidin-1-yl]acetate
CID 100949445
tert-butyl 2-[(2R)-2-phenylaziridin-1-yl]acetate
CID 101369674
(2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 129277159
2-[(5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-10-oxo-1,9-diazaspiro[4.5]decan-9-yl]acetic acid
CID 24805629
tert-butyl (5R)-6-oxo-7-[(1R)-1-phenylethyl]-1,7-diazaspiro[4.4]nonane-1-carboxylate
CID 73013452
tert-butyl (5R)-10-benzyl-11-oxo-1,10-diazaspiro[4.6]undecane-1-carboxylate
CID 102146444
tert-butyl N-[[(2S)-2-[(S)-hydroxy(phenyl)methyl]-2-phenylcyclopropyl]methyl]carbamate
CID 11725628
tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
CID 177011643
tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 101479674

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate (CID 100949440) is tert-butyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCC[C@@](O)([C@@H](O)c2ccccc2)C1=O.
What is the InChIKey of tert-butyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate?
The InChIKey is KXXXBBJTULNDAB-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H25NO5/c1-17(2,3)24-14(20)12-19-11-7-10-18(23,16(19)22)15(21)13-8-5-4-6-9-13/h4-6,8-9,15,21,23H,7,10-12H2,1-3H3/t15-,18+/m0/s1.
What are the key properties of tert-butyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate?
tert-butyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate has a molecular weight of 335.40 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R)-3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-2-oxopiperidin-1-yl]acetate is sourced from PubChem (CID 100949440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).