methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C14H19ClN3O3+ — CID 8555347

IUPACmethyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2cccnc2Cl)CC1
InChIInChI=1S/C14H18ClN3O3/c1-21-14(20)10-4-7-18(8-5-10)9-12(19)17-11-3-2-6-16-13(11)15/h2-3,6,10H,4-5,7-9H2,1H3,(H,17,19)/p+1
InChIKeyBNYIMNPLYUDNNG-UHFFFAOYSA-O
MW312.78 g/mol
LogP0.14
Rot. Bonds4

About methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8555347) has the molecular formula C14H19ClN3O3+ and a molecular weight of 312.78 g/mol. Its IUPAC name is methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8555347
Molecular FormulaC14H19ClN3O3+
Molecular Weight312.78 g/mol
Exact Mass312.11
IUPAC Namemethyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2cccnc2Cl)CC1
InChIInChI=1S/C14H18ClN3O3/c1-21-14(20)10-4-7-18(8-5-10)9-12(19)17-11-3-2-6-16-13(11)15/h2-3,6,10H,4-5,7-9H2,1H3,(H,17,19)/p+1
InChIKeyBNYIMNPLYUDNNG-UHFFFAOYSA-O
XLogP0.14
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

N-(2-chloro-3-pyridinyl)-2-piperidin-1-ium-1-ylacetamide
CID 7784525
N-(2-chloro-3-pyridinyl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8520047
methyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754732
methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742447
N-(2-chloro-3-pyridinyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2460298
methyl 1-[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 7986996
methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8001387
methyl 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741823
methyl 1-[2-[2-chloro-5-(dimethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742573
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742170
ethyl 1-[2-(2-ethylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931245
N-(2-chloro-3-pyridinyl)-2-(methylamino)acetamide
CID 43222204

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8555347) is methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)Nc2cccnc2Cl)CC1.
What is the InChIKey of methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is BNYIMNPLYUDNNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18ClN3O3/c1-21-14(20)10-4-7-18(8-5-10)9-12(19)17-11-3-2-6-16-13(11)15/h2-3,6,10H,4-5,7-9H2,1H3,(H,17,19)/p+1.
What are the key properties of methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 312.78 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8555347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).