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

C20H28Cl2N2O3 — CID 71635198

IUPACtert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
SMILESCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28Cl2N2O3/c1-5-23(13-14-9-10-15(21)16(22)12-14)18(25)17-8-6-7-11-24(17)19(26)27-20(2,3)4/h9-10,12,17H,5-8,11,13H2,1-4H3
InChIKeyAHAMTHCRNYUXCQ-UHFFFAOYSA-N
MW415.36 g/mol
LogP5.13
Rot. Bonds4

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

tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 71635198) has the molecular formula C20H28Cl2N2O3 and a molecular weight of 415.36 g/mol. Its IUPAC name is tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID71635198
Molecular FormulaC20H28Cl2N2O3
Molecular Weight415.36 g/mol
Exact Mass414.15
IUPAC Nametert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
SMILESCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28Cl2N2O3/c1-5-23(13-14-9-10-15(21)16(22)12-14)18(25)17-8-6-7-11-24(17)19(26)27-20(2,3)4/h9-10,12,17H,5-8,11,13H2,1-4H3
InChIKeyAHAMTHCRNYUXCQ-UHFFFAOYSA-N
XLogP5.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.36
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[(4-bromophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 97177305
tert-butyl (2S)-2-[(4-chlorophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173138
tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167054
tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 97174826
tert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 97173139
tert-butyl 4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31189919
tert-butyl (2R)-2-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173131
tert-butyl 2-[benzyl(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 78854083
tert-butyl (2R)-2-[(3-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167079
tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 97173146
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
tert-butyl (2R)-2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167049

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate (CID 71635198) is tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate is CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is AHAMTHCRNYUXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2N2O3/c1-5-23(13-14-9-10-15(21)16(22)12-14)18(25)17-8-6-7-11-24(17)19(26)27-20(2,3)4/h9-10,12,17H,5-8,11,13H2,1-4H3.
What are the key properties of tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 415.36 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 71635198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).