(2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide

C18H22N2O3S — CID 111619348

IUPAC(2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(-c2csc(CNC(=O)N3CCC[C@@H]3CO)c2)cc1
InChIInChI=1S/C18H22N2O3S/c1-23-16-6-4-13(5-7-16)14-9-17(24-12-14)10-19-18(22)20-8-2-3-15(20)11-21/h4-7,9,12,15,21H,2-3,8,10-11H2,1H3,(H,19,22)/t15-/m1/s1
InChIKeyZJBIUFRFGPBEBZ-OAHLLOKOSA-N
MW346.45 g/mol
LogP3.09
Rot. Bonds5

About (2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide

(2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide (PubChem CID 111619348) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is (2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide
PubChem CID111619348
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name(2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide
SMILESCOc1ccc(-c2csc(CNC(=O)N3CCC[C@@H]3CO)c2)cc1
InChIInChI=1S/C18H22N2O3S/c1-23-16-6-4-13(5-7-16)14-9-17(24-12-14)10-19-18(22)20-8-2-3-15(20)11-21/h4-7,9,12,15,21H,2-3,8,10-11H2,1H3,(H,19,22)/t15-/m1/s1
InChIKeyZJBIUFRFGPBEBZ-OAHLLOKOSA-N
XLogP3.09
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide (CID 111619348) is (2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide is COc1ccc(-c2csc(CNC(=O)N3CCC[C@@H]3CO)c2)cc1.
What is the InChIKey of (2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide?
The InChIKey is ZJBIUFRFGPBEBZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-23-16-6-4-13(5-7-16)14-9-17(24-12-14)10-19-18(22)20-8-2-3-15(20)11-21/h4-7,9,12,15,21H,2-3,8,10-11H2,1H3,(H,19,22)/t15-/m1/s1.
What are the key properties of (2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide?
(2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111619348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).