methyl 3-[(3-chloro-5-cyano-2-pyridinyl)amino]azetidine-1-carboxylate

C11H11ClN4O2 — CID 133385695

IUPACmethyl 3-[(3-chloro-5-cyano-2-pyridinyl)amino]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(Nc2ncc(C#N)cc2Cl)C1
InChIInChI=1S/C11H11ClN4O2/c1-18-11(17)16-5-8(6-16)15-10-9(12)2-7(3-13)4-14-10/h2,4,8H,5-6H2,1H3,(H,14,15)
InChIKeyQTYPSMMXMFRAOD-UHFFFAOYSA-N
MW266.69 g/mol
LogP1.47
Rot. Bonds2

About methyl 3-[(3-chloro-5-cyano-2-pyridinyl)amino]azetidine-1-carboxylate

methyl 3-[(3-chloro-5-cyano-2-pyridinyl)amino]azetidine-1-carboxylate (PubChem CID 133385695) has the molecular formula C11H11ClN4O2 and a molecular weight of 266.69 g/mol. Its IUPAC name is methyl 3-[(3-chloro-5-cyano-2-pyridinyl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-5-cyano-2-pyridinyl)amino]azetidine-1-carboxylate
PubChem CID133385695
Molecular FormulaC11H11ClN4O2
Molecular Weight266.69 g/mol
Exact Mass266.06
IUPAC Namemethyl 3-[(3-chloro-5-cyano-2-pyridinyl)amino]azetidine-1-carboxylate
SMILESCOC(=O)N1CC(Nc2ncc(C#N)cc2Cl)C1
InChIInChI=1S/C11H11ClN4O2/c1-18-11(17)16-5-8(6-16)15-10-9(12)2-7(3-13)4-14-10/h2,4,8H,5-6H2,1H3,(H,14,15)
InChIKeyQTYPSMMXMFRAOD-UHFFFAOYSA-N
XLogP1.47
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.69
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3-chloro-5-nitro-2-pyridinyl)amino]azetidine-1-carboxylate
CID 133385700
6-[[(3R)-1-benzoylpiperidin-3-yl]amino]-5-chloropyridine-3-carbonitrile
CID 96549568
(5-hydroxy-2-adamantyl) 3-[(3-chloro-5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 76747223
5-chloro-6-[(3-methoxy-2,2,3-trimethylcyclobutyl)amino]pyridine-3-carbonitrile
CID 166217651
2-[[3-[(3-chloro-5-cyano-2-pyridinyl)amino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122061417
tert-butyl 2-[(3-chloro-5-cyano-2-pyridinyl)amino]acetate
CID 58554110
5-chloro-6-[[(2S,3R)-2-(1-ethylpyrazol-4-yl)-6-oxopiperidin-3-yl]amino]pyridine-3-carbonitrile
CID 129002631
methyl 3-(2-cyano-4-nitroanilino)azetidine-1-carboxylate
CID 133385681
(2R,3S)-2-[(3-chloro-5-cyano-2-pyridinyl)amino]-3-methylpentanamide
CID 97025307
5-chloro-6-[[(3S)-1-(2-oxo-1H-pyrazin-3-yl)piperidin-3-yl]amino]pyridine-3-carbonitrile
CID 129473562
5-[[1-(2-chloroacetyl)piperidin-4-yl]amino]-6-(ethylamino)pyridine-3-carbonitrile
CID 154725372
5-chloro-6-(2-hydroxyethylamino)pyridine-3-carbonitrile
CID 58554205

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-5-cyano-2-pyridinyl)amino]azetidine-1-carboxylate?
The IUPAC name of methyl 3-[(3-chloro-5-cyano-2-pyridinyl)amino]azetidine-1-carboxylate (CID 133385695) is methyl 3-[(3-chloro-5-cyano-2-pyridinyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for methyl 3-[(3-chloro-5-cyano-2-pyridinyl)amino]azetidine-1-carboxylate?
The canonical SMILES for methyl 3-[(3-chloro-5-cyano-2-pyridinyl)amino]azetidine-1-carboxylate is COC(=O)N1CC(Nc2ncc(C#N)cc2Cl)C1.
What is the InChIKey of methyl 3-[(3-chloro-5-cyano-2-pyridinyl)amino]azetidine-1-carboxylate?
The InChIKey is QTYPSMMXMFRAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O2/c1-18-11(17)16-5-8(6-16)15-10-9(12)2-7(3-13)4-14-10/h2,4,8H,5-6H2,1H3,(H,14,15).
What are the key properties of methyl 3-[(3-chloro-5-cyano-2-pyridinyl)amino]azetidine-1-carboxylate?
methyl 3-[(3-chloro-5-cyano-2-pyridinyl)amino]azetidine-1-carboxylate has a molecular weight of 266.69 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-5-cyano-2-pyridinyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 133385695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).