(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

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

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Related Compounds

(3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid
CID 90919805
(3S,4S)-3-(3,4-dichlorophenyl)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 91012008
3-amino-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 84809861
4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(3-methylthiophene-2-carbonyl)piperazine-2-carboxylic acid
CID 66569646
5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-7-carboxylic acid
CID 71305662
tert-butyl 3-methyl-4-(3-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 71634868
tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate
CID 103982485
tert-butyl 3-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]pyrrolidine-1-carboxylate
CID 103782479
4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 22228454
tert-butyl 6-ethyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 119054627
(3R,4S)-3-(3,4-dichlorophenyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 91343173
tert-butyl 4-[methyl-(3-methylthiophene-2-carbonyl)amino]piperidine-1-carboxylate
CID 66519861

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).