ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate

C20H28ClFN3O3+ — CID 7317075

IUPACethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC[NH+](Cc3c(F)cccc3Cl)CC2)CC1
InChIInChI=1S/C20H27ClFN3O3/c1-2-28-20(27)25-12-10-24(11-13-25)19(26)15-6-8-23(9-7-15)14-16-17(21)4-3-5-18(16)22/h3-5,15H,2,6-14H2,1H3/p+1
InChIKeyCNKVBUOGZDGJPS-UHFFFAOYSA-O
MW412.91 g/mol
LogP1.57
Rot. Bonds4

About ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate (PubChem CID 7317075) has the molecular formula C20H28ClFN3O3+ and a molecular weight of 412.91 g/mol. Its IUPAC name is ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
PubChem CID7317075
Molecular FormulaC20H28ClFN3O3+
Molecular Weight412.91 g/mol
Exact Mass412.18
IUPAC Nameethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CC[NH+](Cc3c(F)cccc3Cl)CC2)CC1
InChIInChI=1S/C20H27ClFN3O3/c1-2-28-20(27)25-12-10-24(11-13-25)19(26)15-6-8-23(9-7-15)14-16-17(21)4-3-5-18(16)22/h3-5,15H,2,6-14H2,1H3/p+1
InChIKeyCNKVBUOGZDGJPS-UHFFFAOYSA-O
XLogP1.57
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[1-(pyridin-3-ylmethyl)piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate
CID 7316418
ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
CID 43920595
ethyl 4-[(5R)-3-(2-chloro-6-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperazine-1-carboxylate
CID 51853763
ethyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 30148055
ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 6942868
ethyl 4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 2921895
ethyl 4-[(2-chloro-6-fluorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 108896619
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
ethyl 4-(cyclohexanecarbonyl)piperazine-1-carboxylate
CID 750615
ethyl 4-[1-(2,6-dimethoxybenzoyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 126029620
ethyl 4-(4-benzhydrylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 34292601
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 25246880

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate (CID 7317075) is ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CC[NH+](Cc3c(F)cccc3Cl)CC2)CC1.
What is the InChIKey of ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is CNKVBUOGZDGJPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27ClFN3O3/c1-2-28-20(27)25-12-10-24(11-13-25)19(26)15-6-8-23(9-7-15)14-16-17(21)4-3-5-18(16)22/h3-5,15H,2,6-14H2,1H3/p+1.
What are the key properties of ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 412.91 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-1-ium-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 7317075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).