ethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate

C20H26ClN3O4 — CID 42394382

IUPACethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C20H26ClN3O4/c1-2-28-20(27)23-11-9-22(10-12-23)19(26)16-5-8-18(25)24(14-16)13-15-3-6-17(21)7-4-15/h3-4,6-7,16H,2,5,8-14H2,1H3/t16-/m0/s1
InChIKeyWRGBUVSTDOEONB-INIZCTEOSA-N
MW407.90 g/mol
LogP2.38
Rot. Bonds4

About ethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 42394382) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is ethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID42394382
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Nameethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C20H26ClN3O4/c1-2-28-20(27)23-11-9-22(10-12-23)19(26)16-5-8-18(25)24(14-16)13-15-3-6-17(21)7-4-15/h3-4,6-7,16H,2,5,8-14H2,1H3/t16-/m0/s1
InChIKeyWRGBUVSTDOEONB-INIZCTEOSA-N
XLogP2.38
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methyl]-5-(thiomorpholine-4-carbonyl)piperidin-2-one
CID 24790872
1-[(4-chlorophenyl)methyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidin-2-one
CID 45217031
ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 42380861
1-[(4-chlorophenyl)methyl]-5-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]piperidin-2-one
CID 24819382
ethyl 4-[(3R)-1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]piperazine-1-carboxylate
CID 98670288
1-[(4-chlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxamide
CID 45234331
ethyl 4-[1-[(3-chlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
CID 43920591
(5R)-1-[(4-chlorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 100815989
1-[(4-methylphenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 55049168
5-(azepane-1-carbonyl)-1-[(3-methoxyphenyl)methyl]piperidin-2-one
CID 24790814
tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29127771
ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
CID 43920595

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate (CID 42394382) is ethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H]2CCC(=O)N(Cc3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of ethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is WRGBUVSTDOEONB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-2-28-20(27)23-11-9-22(10-12-23)19(26)16-5-8-18(25)24(14-16)13-15-3-6-17(21)7-4-15/h3-4,6-7,16H,2,5,8-14H2,1H3/t16-/m0/s1.
What are the key properties of ethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 407.90 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 42394382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).