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

C19H26Cl2N2O3 — CID 97167074

IUPACtert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
SMILESCN(Cc1ccc(Cl)cc1Cl)C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26Cl2N2O3/c1-19(2,3)26-18(25)23-9-5-6-14(12-23)17(24)22(4)11-13-7-8-15(20)10-16(13)21/h7-8,10,14H,5-6,9,11-12H2,1-4H3/t14-/m1/s1
InChIKeyALDRHCWUGJFLJH-CQSZACIVSA-N
MW401.33 g/mol
LogP4.60
Rot. Bonds3

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

tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 97167074) has the molecular formula C19H26Cl2N2O3 and a molecular weight of 401.33 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
PubChem CID97167074
Molecular FormulaC19H26Cl2N2O3
Molecular Weight401.33 g/mol
Exact Mass400.13
IUPAC Nametert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
SMILESCN(Cc1ccc(Cl)cc1Cl)C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H26Cl2N2O3/c1-19(2,3)26-18(25)23-9-5-6-14(12-23)17(24)22(4)11-13-7-8-15(20)10-16(13)21/h7-8,10,14H,5-6,9,11-12H2,1-4H3/t14-/m1/s1
InChIKeyALDRHCWUGJFLJH-CQSZACIVSA-N
XLogP4.60
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorobenzoyl)-N-[(2,4-dichlorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 24679712
tert-butyl (3R)-3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 156710383
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
tert-butyl (2S)-2-[(2,5-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167054
tert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 97173139
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 3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;ethane
CID 142129006
tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71302626
tert-butyl 4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31189919
tert-butyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 84555141
1-(4-chlorobenzoyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 112790483

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate (CID 97167074) is tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate is CN(Cc1ccc(Cl)cc1Cl)C(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is ALDRHCWUGJFLJH-CQSZACIVSA-N. The full InChI is InChI=1S/C19H26Cl2N2O3/c1-19(2,3)26-18(25)23-9-5-6-14(12-23)17(24)22(4)11-13-7-8-15(20)10-16(13)21/h7-8,10,14H,5-6,9,11-12H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 401.33 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 97167074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).