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

C21H30Cl2N2O3 — CID 71632852

IUPACtert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30Cl2N2O3/c1-14(2)25(13-15-6-7-17(22)18(23)12-15)19(26)16-8-10-24(11-9-16)20(27)28-21(3,4)5/h6-7,12,14,16H,8-11,13H2,1-5H3
InChIKeyDCLHSUNGEOSNDM-UHFFFAOYSA-N
MW429.39 g/mol
LogP5.38
Rot. Bonds4

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

tert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate (PubChem CID 71632852) has the molecular formula C21H30Cl2N2O3 and a molecular weight of 429.39 g/mol. Its IUPAC name is tert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
PubChem CID71632852
Molecular FormulaC21H30Cl2N2O3
Molecular Weight429.39 g/mol
Exact Mass428.16
IUPAC Nametert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30Cl2N2O3/c1-14(2)25(13-15-6-7-17(22)18(23)12-15)19(26)16-8-10-24(11-9-16)20(27)28-21(3,4)5/h6-7,12,14,16H,8-11,13H2,1-5H3
InChIKeyDCLHSUNGEOSNDM-UHFFFAOYSA-N
XLogP5.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31189919
tert-butyl 4-[(2-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632883
tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 97174826
N-[(3,4-dichlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-propan-2-ylpiperidine-4-carboxamide
CID 60533690
N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpiperidine-3-carboxamide;hydrochloride
CID 119298606
tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate
CID 31339965
tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 71635198
tert-butyl 4-[(2,3-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31360992
tert-butyl (3S)-3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 97174804
tert-butyl 4-[phenyl(propan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 123747979
tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 167388806
tert-butyl 4-[[4-(difluoromethoxy)phenyl]methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 134059870

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate (CID 71632852) is tert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate is CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is DCLHSUNGEOSNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl2N2O3/c1-14(2)25(13-15-6-7-17(22)18(23)12-15)19(26)16-8-10-24(11-9-16)20(27)28-21(3,4)5/h6-7,12,14,16H,8-11,13H2,1-5H3.
What are the key properties of tert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 429.39 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 71632852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).