methyl (3R,4R)-1-(5-carbamoyl-3-chloropyridine-2-carbonyl)-3-methylpiperidine-4-carboxylate

C15H18ClN3O4 — CID 99794304

IUPACmethyl (3R,4R)-1-(5-carbamoyl-3-chloropyridine-2-carbonyl)-3-methylpiperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)c2ncc(C(N)=O)cc2Cl)C[C@@H]1C
InChIInChI=1S/C15H18ClN3O4/c1-8-7-19(4-3-10(8)15(22)23-2)14(21)12-11(16)5-9(6-18-12)13(17)20/h5-6,8,10H,3-4,7H2,1-2H3,(H2,17,20)/t8-,10+/m0/s1
InChIKeyCATXNDUITZTJOV-WCBMZHEXSA-N
MW339.78 g/mol
LogP1.11
Rot. Bonds3

About methyl (3R,4R)-1-(5-carbamoyl-3-chloropyridine-2-carbonyl)-3-methylpiperidine-4-carboxylate

methyl (3R,4R)-1-(5-carbamoyl-3-chloropyridine-2-carbonyl)-3-methylpiperidine-4-carboxylate (PubChem CID 99794304) has the molecular formula C15H18ClN3O4 and a molecular weight of 339.78 g/mol. Its IUPAC name is methyl (3R,4R)-1-(5-carbamoyl-3-chloropyridine-2-carbonyl)-3-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-1-(5-carbamoyl-3-chloropyridine-2-carbonyl)-3-methylpiperidine-4-carboxylate
PubChem CID99794304
Molecular FormulaC15H18ClN3O4
Molecular Weight339.78 g/mol
Exact Mass339.10
IUPAC Namemethyl (3R,4R)-1-(5-carbamoyl-3-chloropyridine-2-carbonyl)-3-methylpiperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(C(=O)c2ncc(C(N)=O)cc2Cl)C[C@@H]1C
InChIInChI=1S/C15H18ClN3O4/c1-8-7-19(4-3-10(8)15(22)23-2)14(21)12-11(16)5-9(6-18-12)13(17)20/h5-6,8,10H,3-4,7H2,1-2H3,(H2,17,20)/t8-,10+/m0/s1
InChIKeyCATXNDUITZTJOV-WCBMZHEXSA-N
XLogP1.11
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate
CID 99794318
methyl (3S,4S)-3-methyl-1-(pyridine-2-carbonyl)piperidine-4-carboxylate
CID 99834690
methyl (3S,4R)-3-methyl-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylate
CID 99859108
(5,6-dichloro-3-pyridinyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900302
5-chloro-6-(2,3-dimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 133357797
methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 84581364
methyl (3R,4R)-1-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate
CID 99830809
[5-chloro-6-(ethylamino)-3-pyridinyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103538359
3-chloro-2-N-[(1R,4R)-4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2,5-dicarboxamide
CID 97240661
methyl (3S,4R)-1-[(1-cyclopropylcyclopropyl)methylcarbamoyl]-3-methylpiperidine-4-carboxylate
CID 99833134
5-chloro-6-[(3R)-3-methylpiperazin-1-yl]pyridine-3-carboxamide
CID 141318308
[(3R)-3-hydroxypyrrolidin-1-yl]-(3,4,5-trichloro-2-pyridinyl)methanone
CID 66261197

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-1-(5-carbamoyl-3-chloropyridine-2-carbonyl)-3-methylpiperidine-4-carboxylate?
The IUPAC name of methyl (3R,4R)-1-(5-carbamoyl-3-chloropyridine-2-carbonyl)-3-methylpiperidine-4-carboxylate (CID 99794304) is methyl (3R,4R)-1-(5-carbamoyl-3-chloropyridine-2-carbonyl)-3-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl (3R,4R)-1-(5-carbamoyl-3-chloropyridine-2-carbonyl)-3-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl (3R,4R)-1-(5-carbamoyl-3-chloropyridine-2-carbonyl)-3-methylpiperidine-4-carboxylate is COC(=O)[C@@H]1CCN(C(=O)c2ncc(C(N)=O)cc2Cl)C[C@@H]1C.
What is the InChIKey of methyl (3R,4R)-1-(5-carbamoyl-3-chloropyridine-2-carbonyl)-3-methylpiperidine-4-carboxylate?
The InChIKey is CATXNDUITZTJOV-WCBMZHEXSA-N. The full InChI is InChI=1S/C15H18ClN3O4/c1-8-7-19(4-3-10(8)15(22)23-2)14(21)12-11(16)5-9(6-18-12)13(17)20/h5-6,8,10H,3-4,7H2,1-2H3,(H2,17,20)/t8-,10+/m0/s1.
What are the key properties of methyl (3R,4R)-1-(5-carbamoyl-3-chloropyridine-2-carbonyl)-3-methylpiperidine-4-carboxylate?
methyl (3R,4R)-1-(5-carbamoyl-3-chloropyridine-2-carbonyl)-3-methylpiperidine-4-carboxylate has a molecular weight of 339.78 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-1-(5-carbamoyl-3-chloropyridine-2-carbonyl)-3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 99794304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).