ethyl 1-tert-butylsulfinyl-6-[(4-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylate

C20H30ClNO3S — CID 126652372

IUPACethyl 1-tert-butylsulfinyl-6-[(4-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCC(Cc2ccc(Cl)cc2)N(S(=O)C(C)(C)C)C1
InChIInChI=1S/C20H30ClNO3S/c1-6-25-18(23)20(5)12-11-17(13-15-7-9-16(21)10-8-15)22(14-20)26(24)19(2,3)4/h7-10,17H,6,11-14H2,1-5H3
InChIKeyDYMDVTZMNUFGOR-UHFFFAOYSA-N
MW399.98 g/mol
LogP4.38
Rot. Bonds5

About ethyl 1-tert-butylsulfinyl-6-[(4-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylate

ethyl 1-tert-butylsulfinyl-6-[(4-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylate (PubChem CID 126652372) has the molecular formula C20H30ClNO3S and a molecular weight of 399.98 g/mol. Its IUPAC name is ethyl 1-tert-butylsulfinyl-6-[(4-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butylsulfinyl-6-[(4-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylate
PubChem CID126652372
Molecular FormulaC20H30ClNO3S
Molecular Weight399.98 g/mol
Exact Mass399.16
IUPAC Nameethyl 1-tert-butylsulfinyl-6-[(4-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCC(Cc2ccc(Cl)cc2)N(S(=O)C(C)(C)C)C1
InChIInChI=1S/C20H30ClNO3S/c1-6-25-18(23)20(5)12-11-17(13-15-7-9-16(21)10-8-15)22(14-20)26(24)19(2,3)4/h7-10,17H,6,11-14H2,1-5H3
InChIKeyDYMDVTZMNUFGOR-UHFFFAOYSA-N
XLogP4.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.98
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butylsulfinyl-6-[(4-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-tert-butylsulfinyl-6-[(4-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylate (CID 126652372) is ethyl 1-tert-butylsulfinyl-6-[(4-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-tert-butylsulfinyl-6-[(4-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-tert-butylsulfinyl-6-[(4-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylate is CCOC(=O)C1(C)CCC(Cc2ccc(Cl)cc2)N(S(=O)C(C)(C)C)C1.
What is the InChIKey of ethyl 1-tert-butylsulfinyl-6-[(4-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylate?
The InChIKey is DYMDVTZMNUFGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClNO3S/c1-6-25-18(23)20(5)12-11-17(13-15-7-9-16(21)10-8-15)22(14-20)26(24)19(2,3)4/h7-10,17H,6,11-14H2,1-5H3.
What are the key properties of ethyl 1-tert-butylsulfinyl-6-[(4-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylate?
ethyl 1-tert-butylsulfinyl-6-[(4-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylate has a molecular weight of 399.98 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butylsulfinyl-6-[(4-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylate is sourced from PubChem (CID 126652372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).