2-(1-phenylmethoxycarbonylpiperidin-4-yl)-2,3-dihydrothiophene-4-carboxylic acid

C18H21NO4S — CID 70997956

IUPAC2-(1-phenylmethoxycarbonylpiperidin-4-yl)-2,3-dihydrothiophene-4-carboxylic acid
SMILESO=C(O)C1=CSC(C2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C18H21NO4S/c20-17(21)15-10-16(24-12-15)14-6-8-19(9-7-14)18(22)23-11-13-4-2-1-3-5-13/h1-5,12,14,16H,6-11H2,(H,20,21)
InChIKeyJVBQQXIPHAKMHG-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.51
Rot. Bonds4

About 2-(1-phenylmethoxycarbonylpiperidin-4-yl)-2,3-dihydrothiophene-4-carboxylic acid

2-(1-phenylmethoxycarbonylpiperidin-4-yl)-2,3-dihydrothiophene-4-carboxylic acid (PubChem CID 70997956) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-(1-phenylmethoxycarbonylpiperidin-4-yl)-2,3-dihydrothiophene-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-phenylmethoxycarbonylpiperidin-4-yl)-2,3-dihydrothiophene-4-carboxylic acid
PubChem CID70997956
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name2-(1-phenylmethoxycarbonylpiperidin-4-yl)-2,3-dihydrothiophene-4-carboxylic acid
SMILESO=C(O)C1=CSC(C2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C18H21NO4S/c20-17(21)15-10-16(24-12-15)14-6-8-19(9-7-14)18(22)23-11-13-4-2-1-3-5-13/h1-5,12,14,16H,6-11H2,(H,20,21)
InChIKeyJVBQQXIPHAKMHG-UHFFFAOYSA-N
XLogP3.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(4-ethoxycarbonyl-2,3-dihydrothiophen-2-yl)piperidine-1-carboxylate
CID 70998065
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(3-aminocyclobutyl)piperidine-1-carboxylate
CID 166595522
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(oxiran-2-yl)piperidine-1-carboxylate;ethane
CID 145307834
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 4-(3-formylcyclobutyl)piperidine-1-carboxylate
CID 146316204
benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate
CID 23255909

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylmethoxycarbonylpiperidin-4-yl)-2,3-dihydrothiophene-4-carboxylic acid?
The IUPAC name of 2-(1-phenylmethoxycarbonylpiperidin-4-yl)-2,3-dihydrothiophene-4-carboxylic acid (CID 70997956) is 2-(1-phenylmethoxycarbonylpiperidin-4-yl)-2,3-dihydrothiophene-4-carboxylic acid.
What is the SMILES notation for 2-(1-phenylmethoxycarbonylpiperidin-4-yl)-2,3-dihydrothiophene-4-carboxylic acid?
The canonical SMILES for 2-(1-phenylmethoxycarbonylpiperidin-4-yl)-2,3-dihydrothiophene-4-carboxylic acid is O=C(O)C1=CSC(C2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of 2-(1-phenylmethoxycarbonylpiperidin-4-yl)-2,3-dihydrothiophene-4-carboxylic acid?
The InChIKey is JVBQQXIPHAKMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c20-17(21)15-10-16(24-12-15)14-6-8-19(9-7-14)18(22)23-11-13-4-2-1-3-5-13/h1-5,12,14,16H,6-11H2,(H,20,21).
What are the key properties of 2-(1-phenylmethoxycarbonylpiperidin-4-yl)-2,3-dihydrothiophene-4-carboxylic acid?
2-(1-phenylmethoxycarbonylpiperidin-4-yl)-2,3-dihydrothiophene-4-carboxylic acid has a molecular weight of 347.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylmethoxycarbonylpiperidin-4-yl)-2,3-dihydrothiophene-4-carboxylic acid is sourced from PubChem (CID 70997956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).