tert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate

C16H29N3O3 — CID 130577874

IUPACtert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate
SMILESCN(C)CC(O)CC1(C#N)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29N3O3/c1-15(2,3)22-14(21)19-8-6-7-16(11-17,12-19)9-13(20)10-18(4)5/h13,20H,6-10,12H2,1-5H3
InChIKeyABYWTZAHRIZSJL-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.84
Rot. Bonds4

About tert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate

tert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate (PubChem CID 130577874) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate
PubChem CID130577874
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Nametert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate
SMILESCN(C)CC(O)CC1(C#N)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29N3O3/c1-15(2,3)22-14(21)19-8-6-7-16(11-17,12-19)9-13(20)10-18(4)5/h13,20H,6-10,12H2,1-5H3
InChIKeyABYWTZAHRIZSJL-UHFFFAOYSA-N
XLogP1.84
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-[(2S)-3-amino-2-hydroxypropyl]-3-cyanopiperidine-1-carboxylate
CID 125452485
tert-butyl 3-(bromomethyl)-3-cyanopiperidine-1-carboxylate
CID 130067972
tert-butyl 3-(aminomethyl)-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate
CID 130577882
tert-butyl 3-cyano-3-(oxiran-2-ylmethyl)piperidine-1-carboxylate
CID 131631958
tert-butyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
CID 98060953
tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 130516891
tert-butyl (3S)-3-cyano-3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 125129469
tert-butyl 3-amino-3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 115048296
tert-butyl 3-(chlorosulfonylmethyl)-3-cyanopyrrolidine-1-carboxylate
CID 139026711
tert-butyl (3S)-3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 96892899
tert-butyl 3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82662965
3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 63132149

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate (CID 130577874) is tert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate is CN(C)CC(O)CC1(C#N)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate?
The InChIKey is ABYWTZAHRIZSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-15(2,3)22-14(21)19-8-6-7-16(11-17,12-19)9-13(20)10-18(4)5/h13,20H,6-10,12H2,1-5H3.
What are the key properties of tert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate?
tert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate has a molecular weight of 311.43 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-3-[3-(dimethylamino)-2-hydroxypropyl]piperidine-1-carboxylate is sourced from PubChem (CID 130577874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).