5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]thiophene-3-carboxylic acid

C15H21NO4S — CID 59542569

IUPAC5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]thiophene-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(C(=O)O)cs2)C1
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16-6-4-5-10(8-16)12-7-11(9-21-12)13(17)18/h7,9-10H,4-6,8H2,1-3H3,(H,17,18)
InChIKeyMXVPNKMKADZFEC-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.56
Rot. Bonds2

About 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]thiophene-3-carboxylic acid

5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]thiophene-3-carboxylic acid (PubChem CID 59542569) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]thiophene-3-carboxylic acid
PubChem CID59542569
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]thiophene-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(C(=O)O)cs2)C1
InChIInChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16-6-4-5-10(8-16)12-7-11(9-21-12)13(17)18/h7,9-10H,4-6,8H2,1-3H3,(H,17,18)
InChIKeyMXVPNKMKADZFEC-UHFFFAOYSA-N
XLogP3.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]thiophene-3-carboxylic acid (CID 59542569) is 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]thiophene-3-carboxylic acid is CC(C)(C)OC(=O)N1CCCC(c2cc(C(=O)O)cs2)C1.
What is the InChIKey of 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]thiophene-3-carboxylic acid?
The InChIKey is MXVPNKMKADZFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16-6-4-5-10(8-16)12-7-11(9-21-12)13(17)18/h7,9-10H,4-6,8H2,1-3H3,(H,17,18).
What are the key properties of 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]thiophene-3-carboxylic acid?
5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]thiophene-3-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 59542569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).