methyl 1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxylate

C12H13N3O2 — CID 114287746

IUPACmethyl 1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2cnccc2C#N)C1
InChIInChI=1S/C12H13N3O2/c1-17-12(16)10-3-5-15(8-10)11-7-14-4-2-9(11)6-13/h2,4,7,10H,3,5,8H2,1H3
InChIKeyOZJNHTPNDIXDEJ-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.95
Rot. Bonds2

About methyl 1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxylate

methyl 1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxylate (PubChem CID 114287746) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is methyl 1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxylate
PubChem CID114287746
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Namemethyl 1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(c2cnccc2C#N)C1
InChIInChI=1S/C12H13N3O2/c1-17-12(16)10-3-5-15(8-10)11-7-14-4-2-9(11)6-13/h2,4,7,10H,3,5,8H2,1H3
InChIKeyOZJNHTPNDIXDEJ-UHFFFAOYSA-N
XLogP0.95
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxamide
CID 103847087
1-(4-cyano-3-pyridinyl)-N,N-dimethylpyrrolidine-3-carboxamide
CID 172890931
methyl 1-(2-cyano-5-methoxyphenyl)pyrrolidine-3-carboxylate
CID 81305780
methyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 78920451
1-(4-cyano-3-pyridinyl)-2-methylpiperidine-4-carboxylic acid
CID 106742757
methyl 1-(3-chloro-4-pyridinyl)piperidine-3-carboxylate
CID 115538455
3-[4-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]pyridine-4-carbonitrile
CID 155975805
3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pyridine-4-carbonitrile
CID 115883813
2-[1-(4-cyano-3-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197124
3-[4-(1-hydroxyethyl)piperidin-1-yl]pyridine-4-carbonitrile
CID 103888677
3-(2-oxo-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-4-carbonitrile
CID 114287772
3-[2-(pyrrolidine-1-carbonyl)morpholin-4-yl]pyridine-4-carbonitrile
CID 155800062

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxylate (CID 114287746) is methyl 1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(c2cnccc2C#N)C1.
What is the InChIKey of methyl 1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxylate?
The InChIKey is OZJNHTPNDIXDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-17-12(16)10-3-5-15(8-10)11-7-14-4-2-9(11)6-13/h2,4,7,10H,3,5,8H2,1H3.
What are the key properties of methyl 1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxylate?
methyl 1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxylate has a molecular weight of 231.25 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-cyano-3-pyridinyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 114287746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).