tert-butyl 4-[1-(3,4-dichlorophenyl)-2-oxoethyl]piperidine-1-carboxylate

C18H23Cl2NO3 — CID 89097999

IUPACtert-butyl 4-[1-(3,4-dichlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H23Cl2NO3/c1-18(2,3)24-17(23)21-8-6-12(7-9-21)14(11-22)13-4-5-15(19)16(20)10-13/h4-5,10-12,14H,6-9H2,1-3H3
InChIKeyCQRGZVPJHOZWEG-UHFFFAOYSA-N
MW372.29 g/mol
LogP4.92
Rot. Bonds3

About tert-butyl 4-[1-(3,4-dichlorophenyl)-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[1-(3,4-dichlorophenyl)-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 89097999) has the molecular formula C18H23Cl2NO3 and a molecular weight of 372.29 g/mol. Its IUPAC name is tert-butyl 4-[1-(3,4-dichlorophenyl)-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3,4-dichlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
PubChem CID89097999
Molecular FormulaC18H23Cl2NO3
Molecular Weight372.29 g/mol
Exact Mass371.11
IUPAC Nametert-butyl 4-[1-(3,4-dichlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H23Cl2NO3/c1-18(2,3)24-17(23)21-8-6-12(7-9-21)14(11-22)13-4-5-15(19)16(20)10-13/h4-5,10-12,14H,6-9H2,1-3H3
InChIKeyCQRGZVPJHOZWEG-UHFFFAOYSA-N
XLogP4.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidin-1-ylmethyl-piperazine-1-carboxylic acid ethyl ester
CID 15645964
4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidin-1-ylmethyl-piperazine-1-carboxylic acid propyl ester
CID 15645965
4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-dimethylaminomethyl-piperazine-1-carboxylic acid methyl ester
CID 15645975
Tert-butyl 4-[2-(3,4-dichlorophenyl)acetyl]piperazine-1-carboxylate
CID 133794769
propyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 44310302
propyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 44310303
ethyl (3R)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 44310733
ethyl (3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 44310754
Ekap C-11
CID 74539703
2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde
CID 10884262
3-(3,4-Dichlorophenyl)-3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
CID 17979217
Tert-butyl 4-(3,4-dichlorobenzoyl)-4-fluoropiperidine-1-carboxylate
CID 17979222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3,4-dichlorophenyl)-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3,4-dichlorophenyl)-2-oxoethyl]piperidine-1-carboxylate (CID 89097999) is tert-butyl 4-[1-(3,4-dichlorophenyl)-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3,4-dichlorophenyl)-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3,4-dichlorophenyl)-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(C=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[1-(3,4-dichlorophenyl)-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is CQRGZVPJHOZWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2NO3/c1-18(2,3)24-17(23)21-8-6-12(7-9-21)14(11-22)13-4-5-15(19)16(20)10-13/h4-5,10-12,14H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[1-(3,4-dichlorophenyl)-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-(3,4-dichlorophenyl)-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 372.29 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3,4-dichlorophenyl)-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 89097999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).