tert-butyl 4-[2-(1-acetamidoethenyl)-4-chlorophenyl]piperidine-1-carboxylate

C20H27ClN2O3 — CID 11682348

IUPACtert-butyl 4-[2-(1-acetamidoethenyl)-4-chlorophenyl]piperidine-1-carboxylate
SMILESC=C(NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27ClN2O3/c1-13(22-14(2)24)18-12-16(21)6-7-17(18)15-8-10-23(11-9-15)19(25)26-20(3,4)5/h6-7,12,15H,1,8-11H2,2-5H3,(H,22,24)
InChIKeyRDSQOPLZWVMAJY-UHFFFAOYSA-N
MW378.90 g/mol
LogP4.56
Rot. Bonds3

About tert-butyl 4-[2-(1-acetamidoethenyl)-4-chlorophenyl]piperidine-1-carboxylate

tert-butyl 4-[2-(1-acetamidoethenyl)-4-chlorophenyl]piperidine-1-carboxylate (PubChem CID 11682348) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is tert-butyl 4-[2-(1-acetamidoethenyl)-4-chlorophenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(1-acetamidoethenyl)-4-chlorophenyl]piperidine-1-carboxylate
PubChem CID11682348
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Nametert-butyl 4-[2-(1-acetamidoethenyl)-4-chlorophenyl]piperidine-1-carboxylate
SMILESC=C(NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H27ClN2O3/c1-13(22-14(2)24)18-12-16(21)6-7-17(18)15-8-10-23(11-9-15)19(25)26-20(3,4)5/h6-7,12,15H,1,8-11H2,2-5H3,(H,22,24)
InChIKeyRDSQOPLZWVMAJY-UHFFFAOYSA-N
XLogP4.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(3-chlorophenyl)phenyl]methyl]-N-(piperidin-4-ylmethyl)acetamide
CID 46890911
Tert-butyl 3-[[4-(4-chloro-2-methylphenyl)phenyl]methylamino]azetidine-1-carboxylate
CID 134789866
1-[4-(8-Chloro-2-hydroxy-5,6-dihydro-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-piperidin-1-yl]-ethanone
CID 19909633
tert-Butyl 3-(3-chlorophenyl)piperazine-1-carboxylate
CID 70701067
tert-butyl (3R)-3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 124249080
Tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 131874718
N-[(1R)-1-(4-chloro-5-fluoro-2-piperidin-4-ylphenyl)propyl]acetamide
CID 57908324
N-[(1S)-1-(4-chloro-5-fluoro-2-piperidin-4-ylphenyl)propyl]acetamide
CID 57908332
tert-butyl N-[3-[6-chloro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]carbamate
CID 59323185
tert-butyl N-[2-(4-chlorophenyl)-3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]propyl]carbamate
CID 87920420
tert-butyl N-[2-(4-chlorophenyl)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]propyl]carbamate
CID 87920421
Tert-butyl 4-[1-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate
CID 89125694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(1-acetamidoethenyl)-4-chlorophenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(1-acetamidoethenyl)-4-chlorophenyl]piperidine-1-carboxylate (CID 11682348) is tert-butyl 4-[2-(1-acetamidoethenyl)-4-chlorophenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(1-acetamidoethenyl)-4-chlorophenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(1-acetamidoethenyl)-4-chlorophenyl]piperidine-1-carboxylate is C=C(NC(C)=O)c1cc(Cl)ccc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(1-acetamidoethenyl)-4-chlorophenyl]piperidine-1-carboxylate?
The InChIKey is RDSQOPLZWVMAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O3/c1-13(22-14(2)24)18-12-16(21)6-7-17(18)15-8-10-23(11-9-15)19(25)26-20(3,4)5/h6-7,12,15H,1,8-11H2,2-5H3,(H,22,24).
What are the key properties of tert-butyl 4-[2-(1-acetamidoethenyl)-4-chlorophenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(1-acetamidoethenyl)-4-chlorophenyl]piperidine-1-carboxylate has a molecular weight of 378.90 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(1-acetamidoethenyl)-4-chlorophenyl]piperidine-1-carboxylate is sourced from PubChem (CID 11682348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).