tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate

C17H22N2O4 — CID 129278341

IUPACtert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cccc(C#N)c2)[C@@H](O)C1
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-8-7-15(14(20)11-19)22-13-6-4-5-12(9-13)10-18/h4-6,9,14-15,20H,7-8,11H2,1-3H3/t14-,15-/m0/s1
InChIKeyXHKKYLIOVZQKFV-GJZGRUSLSA-N
MW318.37 g/mol
LogP2.31
Rot. Bonds2

About tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate

tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate (PubChem CID 129278341) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
PubChem CID129278341
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nametert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cccc(C#N)c2)[C@@H](O)C1
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-8-7-15(14(20)11-19)22-13-6-4-5-12(9-13)10-18/h4-6,9,14-15,20H,7-8,11H2,1-3H3/t14-,15-/m0/s1
InChIKeyXHKKYLIOVZQKFV-GJZGRUSLSA-N
XLogP2.31
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate
CID 155752114
tert-butyl (4R)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;3-methoxybenzonitrile
CID 145270458
tert-butyl 3-hydroxy-4-(4-phenoxyphenoxy)piperidine-1-carboxylate;ethanol
CID 139830630
tert-butyl (3S)-3-[3-(3-cyanophenyl)-2-fluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 178043304
tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 15947412
tert-butyl 2-(3-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 135337609
tert-butyl 3-[5-carbamoyl-6-[4-(3-cyanophenoxy)phenoxy]-2-pyridinyl]pyrrolidine-1-carboxylate
CID 118043220
tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate
CID 176877608
tert-butyl (3S)-3-[(R)-(4-cyano-2-pyridinyl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170956
tert-butyl 4-cyano-3-hydroxypiperidine-1-carboxylate
CID 54013516
tert-butyl (3S,4R)-3-[2-(3-cyanophenyl)ethyl]-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 130263932
tert-butyl 3-[3-(dimethylamino)phenoxy]pyrrolidine-1-carboxylate
CID 24902561

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate (CID 129278341) is tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2cccc(C#N)c2)[C@@H](O)C1.
What is the InChIKey of tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate?
The InChIKey is XHKKYLIOVZQKFV-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-8-7-15(14(20)11-19)22-13-6-4-5-12(9-13)10-18/h4-6,9,14-15,20H,7-8,11H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 129278341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).