methyl 1-[(pyridin-4-ylamino)methyl]cyclobutane-1-carboxylate

C12H16N2O2 — CID 115247227

IUPACmethyl 1-[(pyridin-4-ylamino)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CNc2ccncc2)CCC1
InChIInChI=1S/C12H16N2O2/c1-16-11(15)12(5-2-6-12)9-14-10-3-7-13-8-4-10/h3-4,7-8H,2,5-6,9H2,1H3,(H,13,14)
InChIKeyOPWNEIUSGDLKMQ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.84
Rot. Bonds4

About methyl 1-[(pyridin-4-ylamino)methyl]cyclobutane-1-carboxylate

methyl 1-[(pyridin-4-ylamino)methyl]cyclobutane-1-carboxylate (PubChem CID 115247227) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 1-[(pyridin-4-ylamino)methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(pyridin-4-ylamino)methyl]cyclobutane-1-carboxylate
PubChem CID115247227
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namemethyl 1-[(pyridin-4-ylamino)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(CNc2ccncc2)CCC1
InChIInChI=1S/C12H16N2O2/c1-16-11(15)12(5-2-6-12)9-14-10-3-7-13-8-4-10/h3-4,7-8H,2,5-6,9H2,1H3,(H,13,14)
InChIKeyOPWNEIUSGDLKMQ-UHFFFAOYSA-N
XLogP1.84
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(pyridin-4-ylamino)methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(pyridin-4-ylamino)methyl]cyclobutane-1-carboxylate (CID 115247227) is methyl 1-[(pyridin-4-ylamino)methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(pyridin-4-ylamino)methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(pyridin-4-ylamino)methyl]cyclobutane-1-carboxylate is COC(=O)C1(CNc2ccncc2)CCC1.
What is the InChIKey of methyl 1-[(pyridin-4-ylamino)methyl]cyclobutane-1-carboxylate?
The InChIKey is OPWNEIUSGDLKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-16-11(15)12(5-2-6-12)9-14-10-3-7-13-8-4-10/h3-4,7-8H,2,5-6,9H2,1H3,(H,13,14).
What are the key properties of methyl 1-[(pyridin-4-ylamino)methyl]cyclobutane-1-carboxylate?
methyl 1-[(pyridin-4-ylamino)methyl]cyclobutane-1-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(pyridin-4-ylamino)methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 115247227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).