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

C21H28Cl2N2O3 — CID 97173139

IUPACtert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)N(Cc1ccc(Cl)cc1Cl)C1CC1
InChIInChI=1S/C21H28Cl2N2O3/c1-21(2,3)28-20(27)24-11-5-4-6-18(24)19(26)25(16-9-10-16)13-14-7-8-15(22)12-17(14)23/h7-8,12,16,18H,4-6,9-11,13H2,1-3H3/t18-/m1/s1
InChIKeyKHXOIHHHPAHAOO-GOSISDBHSA-N
MW427.37 g/mol
LogP5.27
Rot. Bonds4

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

tert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 97173139) has the molecular formula C21H28Cl2N2O3 and a molecular weight of 427.37 g/mol. Its IUPAC name is tert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
PubChem CID97173139
Molecular FormulaC21H28Cl2N2O3
Molecular Weight427.37 g/mol
Exact Mass426.15
IUPAC Nametert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)N(Cc1ccc(Cl)cc1Cl)C1CC1
InChIInChI=1S/C21H28Cl2N2O3/c1-21(2,3)28-20(27)24-11-5-4-6-18(24)19(26)25(16-9-10-16)13-14-7-8-15(22)12-17(14)23/h7-8,12,16,18H,4-6,9-11,13H2,1-3H3/t18-/m1/s1
InChIKeyKHXOIHHHPAHAOO-GOSISDBHSA-N
XLogP5.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.37
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

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-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97173131
tert-butyl (2S)-2-[cyclopropyl-[(3-fluorophenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 97173146
tert-butyl (2R)-2-[(4-chlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 97174826
tert-butyl (2R)-2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167049
tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 71635198
tert-butyl (3R)-3-[(2,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 97167074
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160
tert-butyl (2R)-2-[[3-chloro-4-[(4-chlorophenyl)methyl-propylamino]phenyl]carbamoyl]piperidine-1-carboxylate
CID 142536876
tert-butyl (2R)-2-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate
CID 10635916

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate (CID 97173139) is tert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@@H]1C(=O)N(Cc1ccc(Cl)cc1Cl)C1CC1.
What is the InChIKey of tert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is KHXOIHHHPAHAOO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28Cl2N2O3/c1-21(2,3)28-20(27)24-11-5-4-6-18(24)19(26)25(16-9-10-16)13-14-7-8-15(22)12-17(14)23/h7-8,12,16,18H,4-6,9-11,13H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 427.37 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[cyclopropyl-[(2,4-dichlorophenyl)methyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 97173139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).