tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate

C19H27NO4 — CID 11067588

IUPACtert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
SMILESCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-13-9-8-12-15(20)16(17(21)23-4)14-10-6-5-7-11-14/h5-7,10-11,15-16H,8-9,12-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyONEPMMRIUUNVOL-HOTGVXAUSA-N
MW333.43 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate (PubChem CID 11067588) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
PubChem CID11067588
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
SMILESCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-13-9-8-12-15(20)16(17(21)23-4)14-10-6-5-7-11-14/h5-7,10-11,15-16H,8-9,12-13H2,1-4H3/t15-,16-/m0/s1
InChIKeyONEPMMRIUUNVOL-HOTGVXAUSA-N
XLogP3.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 130215972
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 169028130
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
tert-butyl 2-(1-hydroxy-1-phenylpropan-2-yl)piperidine-1-carboxylate
CID 103724645
methyl 2-(1-tert-butylpiperidin-2-yl)-2-phenylacetate
CID 59825361
2-acetamidoethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 90368050
phosphonooxymethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 71244658
propan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 158901829
2-(prop-1-en-2-ylamino)ethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 89400071
tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 15320734

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate (CID 11067588) is tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate is COC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate?
The InChIKey is ONEPMMRIUUNVOL-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H27NO4/c1-19(2,3)24-18(22)20-13-9-8-12-15(20)16(17(21)23-4)14-10-6-5-7-11-14/h5-7,10-11,15-16H,8-9,12-13H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate is sourced from PubChem (CID 11067588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).