tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate

C16H21Cl2NO3S — CID 96845532

IUPACtert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([S@](=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H21Cl2NO3S/c1-16(2,3)22-15(20)19-8-6-12(7-9-19)23(21)14-5-4-11(17)10-13(14)18/h4-5,10,12H,6-9H2,1-3H3/t23-/m0/s1
InChIKeyHDYOGDFWKFVXDU-QHCPKHFHSA-N
MW378.32 g/mol
LogP4.50
Rot. Bonds2

About tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate

tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate (PubChem CID 96845532) has the molecular formula C16H21Cl2NO3S and a molecular weight of 378.32 g/mol. Its IUPAC name is tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate
PubChem CID96845532
Molecular FormulaC16H21Cl2NO3S
Molecular Weight378.32 g/mol
Exact Mass377.06
IUPAC Nametert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([S@](=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H21Cl2NO3S/c1-16(2,3)22-15(20)19-8-6-12(7-9-19)23(21)14-5-4-11(17)10-13(14)18/h4-5,10,12H,6-9H2,1-3H3/t23-/m0/s1
InChIKeyHDYOGDFWKFVXDU-QHCPKHFHSA-N
XLogP4.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-(5-chloro-2-methylbenzoyl)piperidine-1-carboxylate
CID 58539966
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-pyrimidin-2-ylsulfinylpiperidine-1-carboxylate
CID 71629995
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-[[(2,5-dichlorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 9375528
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 22143020
tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71647206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate (CID 96845532) is tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([S@](=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate?
The InChIKey is HDYOGDFWKFVXDU-QHCPKHFHSA-N. The full InChI is InChI=1S/C16H21Cl2NO3S/c1-16(2,3)22-15(20)19-8-6-12(7-9-19)23(21)14-5-4-11(17)10-13(14)18/h4-5,10,12H,6-9H2,1-3H3/t23-/m0/s1.
What are the key properties of tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate?
tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate has a molecular weight of 378.32 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(S)-(2,4-dichlorophenyl)sulfinyl]piperidine-1-carboxylate is sourced from PubChem (CID 96845532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).