(3-cyano-6-hydroxy-2,2,4-trimethylhexan-3-yl) piperidine-1-carboxylate

C16H28N2O3 — CID 155385354

IUPAC(3-cyano-6-hydroxy-2,2,4-trimethylhexan-3-yl) piperidine-1-carboxylate
SMILESCC(CCO)C(C#N)(OC(=O)N1CCCCC1)C(C)(C)C
InChIInChI=1S/C16H28N2O3/c1-13(8-11-19)16(12-17,15(2,3)4)21-14(20)18-9-6-5-7-10-18/h13,19H,5-11H2,1-4H3
InChIKeyFPVKLYJIGMFCQD-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.94
Rot. Bonds4

About (3-cyano-6-hydroxy-2,2,4-trimethylhexan-3-yl) piperidine-1-carboxylate

(3-cyano-6-hydroxy-2,2,4-trimethylhexan-3-yl) piperidine-1-carboxylate (PubChem CID 155385354) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is (3-cyano-6-hydroxy-2,2,4-trimethylhexan-3-yl) piperidine-1-carboxylate.

Molecular Properties

Compound Name(3-cyano-6-hydroxy-2,2,4-trimethylhexan-3-yl) piperidine-1-carboxylate
PubChem CID155385354
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name(3-cyano-6-hydroxy-2,2,4-trimethylhexan-3-yl) piperidine-1-carboxylate
SMILESCC(CCO)C(C#N)(OC(=O)N1CCCCC1)C(C)(C)C
InChIInChI=1S/C16H28N2O3/c1-13(8-11-19)16(12-17,15(2,3)4)21-14(20)18-9-6-5-7-10-18/h13,19H,5-11H2,1-4H3
InChIKeyFPVKLYJIGMFCQD-UHFFFAOYSA-N
XLogP2.94
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-cyano-1-hydroxyethyl) piperidine-1-carboxylate
CID 156636524
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
2-aminopropyl pyrrolidine-1-carboxylate
CID 175158579
2-propan-2-yloxypropan-2-yl piperidine-1-carboxylate
CID 170530123
azane;tert-butyl piperidine-1-carboxylate
CID 134583959
tert-butyl 4-[(2R)-4-hydroxybutan-2-yl]piperazine-1-carboxylate
CID 70034747
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl 4-(4-hydroxybutan-2-ylamino)piperidine-1-carboxylate
CID 79692176
(2-methyl-4-oxopentan-2-yl) piperidine-1-carboxylate
CID 70112881
tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
CID 1448007
(1-amino-1-fluoroethyl) piperidine-1-carboxylate
CID 156636522
[(2R)-3,3-dimethylbutan-2-yl] piperidine-1-carboxylate
CID 134419210

Frequently Asked Questions

What is the IUPAC name of (3-cyano-6-hydroxy-2,2,4-trimethylhexan-3-yl) piperidine-1-carboxylate?
The IUPAC name of (3-cyano-6-hydroxy-2,2,4-trimethylhexan-3-yl) piperidine-1-carboxylate (CID 155385354) is (3-cyano-6-hydroxy-2,2,4-trimethylhexan-3-yl) piperidine-1-carboxylate.
What is the SMILES notation for (3-cyano-6-hydroxy-2,2,4-trimethylhexan-3-yl) piperidine-1-carboxylate?
The canonical SMILES for (3-cyano-6-hydroxy-2,2,4-trimethylhexan-3-yl) piperidine-1-carboxylate is CC(CCO)C(C#N)(OC(=O)N1CCCCC1)C(C)(C)C.
What is the InChIKey of (3-cyano-6-hydroxy-2,2,4-trimethylhexan-3-yl) piperidine-1-carboxylate?
The InChIKey is FPVKLYJIGMFCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-13(8-11-19)16(12-17,15(2,3)4)21-14(20)18-9-6-5-7-10-18/h13,19H,5-11H2,1-4H3.
What are the key properties of (3-cyano-6-hydroxy-2,2,4-trimethylhexan-3-yl) piperidine-1-carboxylate?
(3-cyano-6-hydroxy-2,2,4-trimethylhexan-3-yl) piperidine-1-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-6-hydroxy-2,2,4-trimethylhexan-3-yl) piperidine-1-carboxylate is sourced from PubChem (CID 155385354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).