(3R,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylthiophen-2-yl)piperidine-4-carboxylic acid

C18H27NO4S — CID 91521095

IUPAC(3R,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylthiophen-2-yl)piperidine-4-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCN(C(=O)OC(C)(C)C)C[C@@H]1c1sccc1C
InChIInChI=1S/C18H27NO4S/c1-6-18(15(20)21)8-9-19(16(22)23-17(3,4)5)11-13(18)14-12(2)7-10-24-14/h7,10,13H,6,8-9,11H2,1-5H3,(H,20,21)/t13-,18+/m1/s1
InChIKeyGPYGJYJOHOVCTF-ACJLOTCBSA-N
MW353.48 g/mol
LogP4.26
Rot. Bonds3

About (3R,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylthiophen-2-yl)piperidine-4-carboxylic acid

(3R,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylthiophen-2-yl)piperidine-4-carboxylic acid (PubChem CID 91521095) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is (3R,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylthiophen-2-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylthiophen-2-yl)piperidine-4-carboxylic acid
PubChem CID91521095
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name(3R,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylthiophen-2-yl)piperidine-4-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCN(C(=O)OC(C)(C)C)C[C@@H]1c1sccc1C
InChIInChI=1S/C18H27NO4S/c1-6-18(15(20)21)8-9-19(16(22)23-17(3,4)5)11-13(18)14-12(2)7-10-24-14/h7,10,13H,6,8-9,11H2,1-5H3,(H,20,21)/t13-,18+/m1/s1
InChIKeyGPYGJYJOHOVCTF-ACJLOTCBSA-N
XLogP4.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylthiophen-2-yl)piperidine-4-carboxylic acid?
The IUPAC name of (3R,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylthiophen-2-yl)piperidine-4-carboxylic acid (CID 91521095) is (3R,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylthiophen-2-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylthiophen-2-yl)piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylthiophen-2-yl)piperidine-4-carboxylic acid is CC[C@]1(C(=O)O)CCN(C(=O)OC(C)(C)C)C[C@@H]1c1sccc1C.
What is the InChIKey of (3R,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylthiophen-2-yl)piperidine-4-carboxylic acid?
The InChIKey is GPYGJYJOHOVCTF-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-6-18(15(20)21)8-9-19(16(22)23-17(3,4)5)11-13(18)14-12(2)7-10-24-14/h7,10,13H,6,8-9,11H2,1-5H3,(H,20,21)/t13-,18+/m1/s1.
What are the key properties of (3R,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylthiophen-2-yl)piperidine-4-carboxylic acid?
(3R,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylthiophen-2-yl)piperidine-4-carboxylic acid has a molecular weight of 353.48 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylthiophen-2-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 91521095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).