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

C17H25NO4 — CID 11381259

IUPACtert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1cccc(C2[C@@H](O)CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-10-6-9-14(19)15(18)12-7-5-8-13(11-12)21-4/h5,7-8,11,14-15,19H,6,9-10H2,1-4H3/t14-,15?/m0/s1
InChIKeyMKTSJSZYORIPAK-MLCCFXAWSA-N
MW307.39 g/mol
LogP3.13
Rot. Bonds2

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

tert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate (PubChem CID 11381259) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate
PubChem CID11381259
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate
SMILESCOc1cccc(C2[C@@H](O)CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-10-6-9-14(19)15(18)12-7-5-8-13(11-12)21-4/h5,7-8,11,14-15,19H,6,9-10H2,1-4H3/t14-,15?/m0/s1
InChIKeyMKTSJSZYORIPAK-MLCCFXAWSA-N
XLogP3.13
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 51325156
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
tert-butyl (2R,3R)-2-(2-chlorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54027843
2-amino-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 76894813
tert-butyl (4S)-4-(3-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566665
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl (2R)-2-(2-bromo-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124634931

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate (CID 11381259) is tert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate is COc1cccc(C2[C@@H](O)CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate?
The InChIKey is MKTSJSZYORIPAK-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-10-6-9-14(19)15(18)12-7-5-8-13(11-12)21-4/h5,7-8,11,14-15,19H,6,9-10H2,1-4H3/t14-,15?/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate?
tert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-hydroxy-2-(3-methoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 11381259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).