(3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid

C17H24N2O4S — CID 135105236

IUPAC(3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid
SMILESO=C(CN1CC[C@H](O)[C@@](CC2CC2)(C(=O)O)C1)NCc1cccs1
InChIInChI=1S/C17H24N2O4S/c20-14-5-6-19(10-15(21)18-9-13-2-1-7-24-13)11-17(14,16(22)23)8-12-3-4-12/h1-2,7,12,14,20H,3-6,8-11H2,(H,18,21)(H,22,23)/t14-,17-/m0/s1
InChIKeySCRGLDPVONYICX-YOEHRIQHSA-N
MW352.46 g/mol
LogP1.30
Rot. Bonds7

About (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid

(3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid (PubChem CID 135105236) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid
PubChem CID135105236
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name(3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid
SMILESO=C(CN1CC[C@H](O)[C@@](CC2CC2)(C(=O)O)C1)NCc1cccs1
InChIInChI=1S/C17H24N2O4S/c20-14-5-6-19(10-15(21)18-9-13-2-1-7-24-13)11-17(14,16(22)23)8-12-3-4-12/h1-2,7,12,14,20H,3-6,8-11H2,(H,18,21)(H,22,23)/t14-,17-/m0/s1
InChIKeySCRGLDPVONYICX-YOEHRIQHSA-N
XLogP1.30
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

2-[4-(fluoromethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 171701259
2-[3-(2-hydroxyethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 62357149
2-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]acetic acid
CID 43521795
3-methyl-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid
CID 63136606
(3R,4R)-1-benzyl-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155919412
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride
CID 119927713
2-(3-methylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 65448842
2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 27071147
2-(3-hydroxypiperidin-1-yl)-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 47012786
(3S,4S)-3-benzyl-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135087423
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 27068240
2-[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 36899945

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid (CID 135105236) is (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid is O=C(CN1CC[C@H](O)[C@@](CC2CC2)(C(=O)O)C1)NCc1cccs1.
What is the InChIKey of (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid?
The InChIKey is SCRGLDPVONYICX-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H24N2O4S/c20-14-5-6-19(10-15(21)18-9-13-2-1-7-24-13)11-17(14,16(22)23)8-12-3-4-12/h1-2,7,12,14,20H,3-6,8-11H2,(H,18,21)(H,22,23)/t14-,17-/m0/s1.
What are the key properties of (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid?
(3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid has a molecular weight of 352.46 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 135105236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).