methyl 2-[1-(C-chloro-N-ethylcarbonimidoyl)piperidin-4-yl]acetate

C11H19ClN2O2 — CID 58553189

IUPACmethyl 2-[1-(C-chloro-N-ethylcarbonimidoyl)piperidin-4-yl]acetate
SMILESCC/N=C(\Cl)N1CCC(CC(=O)OC)CC1
InChIInChI=1S/C11H19ClN2O2/c1-3-13-11(12)14-6-4-9(5-7-14)8-10(15)16-2/h9H,3-8H2,1-2H3/b13-11+
InChIKeyCSMWTVNMQFTONW-ACCUITESSA-N
MW246.74 g/mol
LogP1.88
Rot. Bonds3

About methyl 2-[1-(C-chloro-N-ethylcarbonimidoyl)piperidin-4-yl]acetate

methyl 2-[1-(C-chloro-N-ethylcarbonimidoyl)piperidin-4-yl]acetate (PubChem CID 58553189) has the molecular formula C11H19ClN2O2 and a molecular weight of 246.74 g/mol. Its IUPAC name is methyl 2-[1-(C-chloro-N-ethylcarbonimidoyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(C-chloro-N-ethylcarbonimidoyl)piperidin-4-yl]acetate
PubChem CID58553189
Molecular FormulaC11H19ClN2O2
Molecular Weight246.74 g/mol
Exact Mass246.11
IUPAC Namemethyl 2-[1-(C-chloro-N-ethylcarbonimidoyl)piperidin-4-yl]acetate
SMILESCC/N=C(\Cl)N1CCC(CC(=O)OC)CC1
InChIInChI=1S/C11H19ClN2O2/c1-3-13-11(12)14-6-4-9(5-7-14)8-10(15)16-2/h9H,3-8H2,1-2H3/b13-11+
InChIKeyCSMWTVNMQFTONW-ACCUITESSA-N
XLogP1.88
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[1-(2-chloroacetyl)piperidin-4-yl]acetate
CID 28748566
methyl 2-(1-methylpiperidin-4-yl)acetate;hydrochloride
CID 170913421
methane;methyl 2-(1-methylpiperidin-4-yl)acetate
CID 160918320
methyl 2-(1-hexanoylpiperidin-4-yl)acetate
CID 94830715
ethane;methyl 2-(1-propylpiperidin-4-yl)acetate
CID 143432640
methyl 2-[1-(2-chlorobenzoyl)piperidin-4-yl]acetate
CID 142714825
methyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143987210
methyl 2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetate
CID 122164232
methyl 2-(1-butylpiperidin-4-yl)acetate
CID 29064272
methyl 2-(1-ethylpyrrolidin-3-yl)acetate
CID 83980600
methyl 2-cyclopentylacetate;hydrochloride
CID 174509285
methyl 2-[1-[methylidene(propyl)-λ4-sulfanyl]piperidin-4-yl]acetate
CID 58553185

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(C-chloro-N-ethylcarbonimidoyl)piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-(C-chloro-N-ethylcarbonimidoyl)piperidin-4-yl]acetate (CID 58553189) is methyl 2-[1-(C-chloro-N-ethylcarbonimidoyl)piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-(C-chloro-N-ethylcarbonimidoyl)piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-(C-chloro-N-ethylcarbonimidoyl)piperidin-4-yl]acetate is CC/N=C(\Cl)N1CCC(CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[1-(C-chloro-N-ethylcarbonimidoyl)piperidin-4-yl]acetate?
The InChIKey is CSMWTVNMQFTONW-ACCUITESSA-N. The full InChI is InChI=1S/C11H19ClN2O2/c1-3-13-11(12)14-6-4-9(5-7-14)8-10(15)16-2/h9H,3-8H2,1-2H3/b13-11+.
What are the key properties of methyl 2-[1-(C-chloro-N-ethylcarbonimidoyl)piperidin-4-yl]acetate?
methyl 2-[1-(C-chloro-N-ethylcarbonimidoyl)piperidin-4-yl]acetate has a molecular weight of 246.74 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(C-chloro-N-ethylcarbonimidoyl)piperidin-4-yl]acetate is sourced from PubChem (CID 58553189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).