(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide

C18H22N2O2S — CID 95909147

IUPAC(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccsc1)N1CCC[C@@H]1C[C@H](O)c1ccccc1
InChIInChI=1S/C18H22N2O2S/c21-17(15-5-2-1-3-6-15)11-16-7-4-9-20(16)18(22)19-12-14-8-10-23-13-14/h1-3,5-6,8,10,13,16-17,21H,4,7,9,11-12H2,(H,19,22)/t16-,17+/m1/s1
InChIKeyGYJXDKBKHDVACH-SJORKVTESA-N
MW330.45 g/mol
LogP3.55
Rot. Bonds5

About (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide

(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 95909147) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID95909147
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccsc1)N1CCC[C@@H]1C[C@H](O)c1ccccc1
InChIInChI=1S/C18H22N2O2S/c21-17(15-5-2-1-3-6-15)11-16-7-4-9-20(16)18(22)19-12-14-8-10-23-13-14/h1-3,5-6,8,10,13,16-17,21H,4,7,9,11-12H2,(H,19,22)/t16-,17+/m1/s1
InChIKeyGYJXDKBKHDVACH-SJORKVTESA-N
XLogP3.55
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(furan-2-yl)-2-hydroxyethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide
CID 71920200
4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020978
2-(2-hydroxy-2-phenylethyl)-N-(thiophen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 111476043
(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidine-1-carboxamide
CID 95932321
N-benzyl-2-(2-hydroxypropyl)pyrrolidine-1-carboxamide
CID 103837231
2-(2-hydroxy-2-phenylethyl)-N-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-1-carboxamide
CID 71868512
(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboxamide
CID 124516223
N-[(1-ethylcyclopropyl)methyl]-2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carboxamide
CID 111841104
(2S)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carboxamide
CID 124880451
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carboxamide
CID 111505139
1-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 111472238
2-(2-hydroxy-2-phenylethyl)-N-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 111578773

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide (CID 95909147) is (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide is O=C(NCc1ccsc1)N1CCC[C@@H]1C[C@H](O)c1ccccc1.
What is the InChIKey of (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is GYJXDKBKHDVACH-SJORKVTESA-N. The full InChI is InChI=1S/C18H22N2O2S/c21-17(15-5-2-1-3-6-15)11-16-7-4-9-20(16)18(22)19-12-14-8-10-23-13-14/h1-3,5-6,8,10,13,16-17,21H,4,7,9,11-12H2,(H,19,22)/t16-,17+/m1/s1.
What are the key properties of (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide?
(2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 330.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-2-hydroxy-2-phenylethyl]-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 95909147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).