methyl (2R,4S)-4-hydroxy-1-[2-(thiophen-2-ylmethylamino)benzoyl]piperidine-2-carboxylate

C19H22N2O4S — CID 50974022

IUPACmethyl (2R,4S)-4-hydroxy-1-[2-(thiophen-2-ylmethylamino)benzoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1ccccc1NCc1cccs1
InChIInChI=1S/C19H22N2O4S/c1-25-19(24)17-11-13(22)8-9-21(17)18(23)15-6-2-3-7-16(15)20-12-14-5-4-10-26-14/h2-7,10,13,17,20,22H,8-9,11-12H2,1H3/t13-,17+/m0/s1
InChIKeyTWHJUBSOKCJPKF-SUMWQHHRSA-N
MW374.46 g/mol
LogP2.50
Rot. Bonds5

About methyl (2R,4S)-4-hydroxy-1-[2-(thiophen-2-ylmethylamino)benzoyl]piperidine-2-carboxylate

methyl (2R,4S)-4-hydroxy-1-[2-(thiophen-2-ylmethylamino)benzoyl]piperidine-2-carboxylate (PubChem CID 50974022) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is methyl (2R,4S)-4-hydroxy-1-[2-(thiophen-2-ylmethylamino)benzoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-4-hydroxy-1-[2-(thiophen-2-ylmethylamino)benzoyl]piperidine-2-carboxylate
PubChem CID50974022
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namemethyl (2R,4S)-4-hydroxy-1-[2-(thiophen-2-ylmethylamino)benzoyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1ccccc1NCc1cccs1
InChIInChI=1S/C19H22N2O4S/c1-25-19(24)17-11-13(22)8-9-21(17)18(23)15-6-2-3-7-16(15)20-12-14-5-4-10-26-14/h2-7,10,13,17,20,22H,8-9,11-12H2,1H3/t13-,17+/m0/s1
InChIKeyTWHJUBSOKCJPKF-SUMWQHHRSA-N
XLogP2.50
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R,4S)-4-hydroxy-1-(2-pyrazol-1-ylbenzoyl)piperidine-2-carboxylate
CID 50948259
methyl (2S,4S)-4-hydroxy-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 103886932
methyl (2S,4R)-4-hydroxy-1-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperidine-2-carboxylate
CID 133115252
methyl (2R,4S)-4-hydroxy-1-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperidine-2-carboxylate
CID 50961369
2-(thiophen-2-ylmethylamino)benzamide
CID 83291253
methyl 4-hydroxy-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-2-carboxylate
CID 115971332
methyl 4-hydroxy-1-[2-(thiophen-2-ylmethylsulfanyl)acetyl]pyrrolidine-2-carboxylate
CID 115971009
methyl (2S,4R)-4-hydroxy-1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 133137955
methyl 1-[2-(methylamino)benzoyl]piperidine-2-carboxylate
CID 61377854
methyl 1-[2-(propan-2-ylamino)benzoyl]pyrrolidine-2-carboxylate
CID 63107678
methyl (2S,3aR,7aR)-1-(2-thiophen-2-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124793345
6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[2-(thiophen-2-ylmethylamino)phenyl]methanone
CID 56914741

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-4-hydroxy-1-[2-(thiophen-2-ylmethylamino)benzoyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2R,4S)-4-hydroxy-1-[2-(thiophen-2-ylmethylamino)benzoyl]piperidine-2-carboxylate (CID 50974022) is methyl (2R,4S)-4-hydroxy-1-[2-(thiophen-2-ylmethylamino)benzoyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-4-hydroxy-1-[2-(thiophen-2-ylmethylamino)benzoyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-4-hydroxy-1-[2-(thiophen-2-ylmethylamino)benzoyl]piperidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)c1ccccc1NCc1cccs1.
What is the InChIKey of methyl (2R,4S)-4-hydroxy-1-[2-(thiophen-2-ylmethylamino)benzoyl]piperidine-2-carboxylate?
The InChIKey is TWHJUBSOKCJPKF-SUMWQHHRSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-25-19(24)17-11-13(22)8-9-21(17)18(23)15-6-2-3-7-16(15)20-12-14-5-4-10-26-14/h2-7,10,13,17,20,22H,8-9,11-12H2,1H3/t13-,17+/m0/s1.
What are the key properties of methyl (2R,4S)-4-hydroxy-1-[2-(thiophen-2-ylmethylamino)benzoyl]piperidine-2-carboxylate?
methyl (2R,4S)-4-hydroxy-1-[2-(thiophen-2-ylmethylamino)benzoyl]piperidine-2-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-4-hydroxy-1-[2-(thiophen-2-ylmethylamino)benzoyl]piperidine-2-carboxylate is sourced from PubChem (CID 50974022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).