propan-2-yl 2-[1-(1-cyanocyclohexanecarbonyl)piperidin-3-yl]acetate

C18H28N2O3 — CID 122143023

IUPACpropan-2-yl 2-[1-(1-cyanocyclohexanecarbonyl)piperidin-3-yl]acetate
SMILESCC(C)OC(=O)CC1CCCN(C(=O)C2(C#N)CCCCC2)C1
InChIInChI=1S/C18H28N2O3/c1-14(2)23-16(21)11-15-7-6-10-20(12-15)17(22)18(13-19)8-4-3-5-9-18/h14-15H,3-12H2,1-2H3
InChIKeyYIWJNYGJNCFJMZ-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.04
Rot. Bonds4

About propan-2-yl 2-[1-(1-cyanocyclohexanecarbonyl)piperidin-3-yl]acetate

propan-2-yl 2-[1-(1-cyanocyclohexanecarbonyl)piperidin-3-yl]acetate (PubChem CID 122143023) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is propan-2-yl 2-[1-(1-cyanocyclohexanecarbonyl)piperidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-(1-cyanocyclohexanecarbonyl)piperidin-3-yl]acetate
PubChem CID122143023
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Namepropan-2-yl 2-[1-(1-cyanocyclohexanecarbonyl)piperidin-3-yl]acetate
SMILESCC(C)OC(=O)CC1CCCN(C(=O)C2(C#N)CCCCC2)C1
InChIInChI=1S/C18H28N2O3/c1-14(2)23-16(21)11-15-7-6-10-20(12-15)17(22)18(13-19)8-4-3-5-9-18/h14-15H,3-12H2,1-2H3
InChIKeyYIWJNYGJNCFJMZ-UHFFFAOYSA-N
XLogP3.04
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(methoxymethyl)piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 106586857
methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate
CID 115534455
1-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]cycloheptane-1-carbonitrile
CID 114797597
1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohexane-1-carbonitrile
CID 79079811
1-(piperidine-1-carbonyl)cyclopentane-1-carbonitrile
CID 51073773
ethane;1-(3-methylpiperidine-1-carbonyl)cyclopropane-1-carbonitrile
CID 144937315
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cycloheptane-1-carbonitrile
CID 115559859
1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbonitrile
CID 79078849
1-(3-methoxypyrrolidine-1-carbonyl)cyclobutane-1-carbonitrile
CID 103533305
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile
CID 60718273
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile
CID 78994544
propan-2-yl 2-[(3S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-3-yl]acetate
CID 99784554

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-(1-cyanocyclohexanecarbonyl)piperidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[1-(1-cyanocyclohexanecarbonyl)piperidin-3-yl]acetate (CID 122143023) is propan-2-yl 2-[1-(1-cyanocyclohexanecarbonyl)piperidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[1-(1-cyanocyclohexanecarbonyl)piperidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[1-(1-cyanocyclohexanecarbonyl)piperidin-3-yl]acetate is CC(C)OC(=O)CC1CCCN(C(=O)C2(C#N)CCCCC2)C1.
What is the InChIKey of propan-2-yl 2-[1-(1-cyanocyclohexanecarbonyl)piperidin-3-yl]acetate?
The InChIKey is YIWJNYGJNCFJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-14(2)23-16(21)11-15-7-6-10-20(12-15)17(22)18(13-19)8-4-3-5-9-18/h14-15H,3-12H2,1-2H3.
What are the key properties of propan-2-yl 2-[1-(1-cyanocyclohexanecarbonyl)piperidin-3-yl]acetate?
propan-2-yl 2-[1-(1-cyanocyclohexanecarbonyl)piperidin-3-yl]acetate has a molecular weight of 320.43 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-(1-cyanocyclohexanecarbonyl)piperidin-3-yl]acetate is sourced from PubChem (CID 122143023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).