(3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid

C21H23NO4S — CID 135107704

IUPAC(3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)[C@@]1(Cc2ccccc2)CCN(Cc2cc(C#CCO)cs2)C[C@H]1O
InChIInChI=1S/C21H23NO4S/c23-10-4-7-17-11-18(27-15-17)13-22-9-8-21(20(25)26,19(24)14-22)12-16-5-2-1-3-6-16/h1-3,5-6,11,15,19,23-24H,8-10,12-14H2,(H,25,26)/t19-,21-/m1/s1
InChIKeyQWJZILNROROCKR-TZIWHRDSSA-N
MW385.49 g/mol
LogP1.97
Rot. Bonds5

About (3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid

(3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 135107704) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is (3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid
PubChem CID135107704
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name(3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid
SMILESO=C(O)[C@@]1(Cc2ccccc2)CCN(Cc2cc(C#CCO)cs2)C[C@H]1O
InChIInChI=1S/C21H23NO4S/c23-10-4-7-17-11-18(27-15-17)13-22-9-8-21(20(25)26,19(24)14-22)12-16-5-2-1-3-6-16/h1-3,5-6,11,15,19,23-24H,8-10,12-14H2,(H,25,26)/t19-,21-/m1/s1
InChIKeyQWJZILNROROCKR-TZIWHRDSSA-N
XLogP1.97
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid (CID 135107704) is (3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid is O=C(O)[C@@]1(Cc2ccccc2)CCN(Cc2cc(C#CCO)cs2)C[C@H]1O.
What is the InChIKey of (3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid?
The InChIKey is QWJZILNROROCKR-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H23NO4S/c23-10-4-7-17-11-18(27-15-17)13-22-9-8-21(20(25)26,19(24)14-22)12-16-5-2-1-3-6-16/h1-3,5-6,11,15,19,23-24H,8-10,12-14H2,(H,25,26)/t19-,21-/m1/s1.
What are the key properties of (3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid?
(3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 385.49 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 135107704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).