tert-butyl (2S,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate

C16H23NO3 — CID 10901890

IUPACtert-butyl (2S,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O)[C@@H]1c1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-11-7-10-13(18)14(17)12-8-5-4-6-9-12/h4-6,8-9,13-14,18H,7,10-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyATJRDIDZQTXJLY-KBPBESRZSA-N
MW277.36 g/mol
LogP3.12
Rot. Bonds1

About tert-butyl (2S,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate

tert-butyl (2S,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate (PubChem CID 10901890) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
PubChem CID10901890
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nametert-butyl (2S,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](O)[C@@H]1c1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-11-7-10-13(18)14(17)12-8-5-4-6-9-12/h4-6,8-9,13-14,18H,7,10-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyATJRDIDZQTXJLY-KBPBESRZSA-N
XLogP3.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one
CID 71713801
Carbamic acid, N-((1R)-2-hydroxy-1-phenylethyl)-, 1,1-dimethylethyl ester
CID 7016461
octyl N-benzyl-N-[3-[benzyl(octoxycarbonyl)amino]-2-hydroxy-propyl]carbamate
CID 469841
(4R)-4-phenyl-3-[6-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexyl]-1,3-oxazolidin-2-one
CID 71713802
9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67995930
3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996040
9-hydroxy-3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996317
9-hydroxy-3-[(1S)-1-phenylethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996398
9-hydroxy-3-[(1S)-1-phenylpropyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996503
3-[(1S)-1-[4-(difluoromethyl)phenyl]ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996763
3-[(1S)-1-(4-cyclopropylphenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996770
3-[(1S)-1-(3,4-difluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996792

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate (CID 10901890) is tert-butyl (2S,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](O)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate?
The InChIKey is ATJRDIDZQTXJLY-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-11-7-10-13(18)14(17)12-8-5-4-6-9-12/h4-6,8-9,13-14,18H,7,10-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate?
tert-butyl (2S,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 10901890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).