tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate

C17H25NO3 — CID 175470996

IUPACtert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
SMILESCC1CC[C@@H](c2cccc(O)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25NO3/c1-12-8-9-15(13-6-5-7-14(19)10-13)18(11-12)16(20)21-17(2,3)4/h5-7,10,12,15,19H,8-9,11H2,1-4H3/t12?,15-/m0/s1
InChIKeyUVTVXDMSAODMCO-CVRLYYSRSA-N
MW291.39 g/mol
LogP4.10
Rot. Bonds1

About tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate

tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate (PubChem CID 175470996) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
PubChem CID175470996
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
SMILESCC1CC[C@@H](c2cccc(O)c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25NO3/c1-12-8-9-15(13-6-5-7-14(19)10-13)18(11-12)16(20)21-17(2,3)4/h5-7,10,12,15,19H,8-9,11H2,1-4H3/t12?,15-/m0/s1
InChIKeyUVTVXDMSAODMCO-CVRLYYSRSA-N
XLogP4.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 83855863
tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate
CID 164750810
tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 169114013
tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate
CID 175471046
tert-butyl (2S,5R)-5-methyl-2-(1H-pyrazol-4-yl)piperidine-1-carboxylate
CID 164752520
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate
CID 165080207
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 169114063
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate
CID 124582841
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate (CID 175470996) is tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate is CC1CC[C@@H](c2cccc(O)c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate?
The InChIKey is UVTVXDMSAODMCO-CVRLYYSRSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-8-9-15(13-6-5-7-14(19)10-13)18(11-12)16(20)21-17(2,3)4/h5-7,10,12,15,19H,8-9,11H2,1-4H3/t12?,15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate?
tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 175470996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).