1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate

C16H22ClNO4S — CID 55392751

IUPAC1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCc2ccc(Cl)s2)CC1
InChIInChI=1S/C16H22ClNO4S/c1-16(2,3)22-15(20)18-8-6-11(7-9-18)14(19)21-10-12-4-5-13(17)23-12/h4-5,11H,6-10H2,1-3H3
InChIKeyMXRQNZNTRRUCRX-UHFFFAOYSA-N
MW359.88 g/mol
LogP4.09
Rot. Bonds3

About 1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate (PubChem CID 55392751) has the molecular formula C16H22ClNO4S and a molecular weight of 359.88 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate
PubChem CID55392751
Molecular FormulaC16H22ClNO4S
Molecular Weight359.88 g/mol
Exact Mass359.10
IUPAC Name1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)OCc2ccc(Cl)s2)CC1
InChIInChI=1S/C16H22ClNO4S/c1-16(2,3)22-15(20)18-8-6-11(7-9-18)14(19)21-10-12-4-5-13(17)23-12/h4-5,11H,6-10H2,1-3H3
InChIKeyMXRQNZNTRRUCRX-UHFFFAOYSA-N
XLogP4.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (5-chlorothiophen-2-yl)methyl carbonate
CID 175192164
tert-butyl 3-[2-(5-chlorothiophen-2-yl)-1-(methylamino)ethyl]pyrrolidine-1-carboxylate
CID 107092301
1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate
CID 163304307
1-O-tert-butyl 4-O-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl] piperidine-1,4-dicarboxylate
CID 8924701
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]propyl]piperidine-1-carboxylate
CID 174994554
4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 55393223
tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate
CID 67844071
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
1-O-tert-butyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] piperidine-1,4-dicarboxylate
CID 8923898
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-ethoxy-3-oxopropyl]piperidine-1-carboxylate
CID 137373257
1-O-tert-butyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924019
tert-butyl 4-[2-[(5-chlorothiophene-2-carbonyl)amino]-4-methylpentyl]piperidine-1-carboxylate
CID 137373033

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate (CID 55392751) is 1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)OCc2ccc(Cl)s2)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate?
The InChIKey is MXRQNZNTRRUCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO4S/c1-16(2,3)22-15(20)18-8-6-11(7-9-18)14(19)21-10-12-4-5-13(17)23-12/h4-5,11H,6-10H2,1-3H3.
What are the key properties of 1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate has a molecular weight of 359.88 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[(5-chlorothiophen-2-yl)methyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 55392751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).