methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate

C10H14N2O3 — CID 110459560

IUPACmethyl 1-(2-cyanoacetyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)CC#N)C1
InChIInChI=1S/C10H14N2O3/c1-15-10(14)8-3-2-6-12(7-8)9(13)4-5-11/h8H,2-4,6-7H2,1H3
InChIKeyRRJNIZWPISBTLH-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.31
Rot. Bonds2

About methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate

methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate (PubChem CID 110459560) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-cyanoacetyl)piperidine-3-carboxylate
PubChem CID110459560
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Namemethyl 1-(2-cyanoacetyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)CC#N)C1
InChIInChI=1S/C10H14N2O3/c1-15-10(14)8-3-2-6-12(7-8)9(13)4-5-11/h8H,2-4,6-7H2,1H3
InChIKeyRRJNIZWPISBTLH-UHFFFAOYSA-N
XLogP0.31
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methoxycarbonylpiperidin-1-yl)-3-oxopropanoic acid
CID 115538673
methyl (3S)-1-(4-methylpentanoyl)piperidine-3-carboxylate
CID 78919532
4-(3-methoxycarbonylpiperidin-1-yl)-4-oxobutanoic acid
CID 110465779
methyl (3S)-1-(2-cyclopentylacetyl)piperidine-3-carboxylate
CID 78919382
methyl 1-(4-hydroxybutanoyl)piperidine-3-carboxylate
CID 115538681
methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate
CID 113330700
5-(3-methoxycarbonylpiperidin-1-yl)-5-oxopentanoic acid
CID 115534000
methyl 1-(3-cyclopentylpropanoyl)piperidine-3-carboxylate
CID 78919049
methyl 1-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]piperidine-3-carboxylate
CID 78919114
methyl (3S)-1-[2-(azocan-1-yl)-2-oxoethyl]piperidine-3-carboxylate
CID 79037659
methyl 1-carbamoylpiperidine-3-carboxylate
CID 66776661
methyl 1-(1-cyanocycloheptanecarbonyl)piperidine-3-carboxylate
CID 115534455

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate (CID 110459560) is methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)CC#N)C1.
What is the InChIKey of methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate?
The InChIKey is RRJNIZWPISBTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-15-10(14)8-3-2-6-12(7-8)9(13)4-5-11/h8H,2-4,6-7H2,1H3.
What are the key properties of methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate?
methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-cyanoacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 110459560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).