N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidin-3-yl]acetamide

C19H22N2O3S — CID 70772725

IUPACN-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2CN(C(=O)Cc3cccs3)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C19H22N2O3S/c1-13(22)20-18-12-21(19(23)10-16-4-3-9-25-16)11-17(18)14-5-7-15(24-2)8-6-14/h3-9,17-18H,10-12H2,1-2H3,(H,20,22)/t17-,18+/m0/s1
InChIKeyQLYRDQHKOJZHBG-ZWKOTPCHSA-N
MW358.46 g/mol
LogP2.43
Rot. Bonds5

About N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidin-3-yl]acetamide

N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidin-3-yl]acetamide (PubChem CID 70772725) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidin-3-yl]acetamide
PubChem CID70772725
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2CN(C(=O)Cc3cccs3)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C19H22N2O3S/c1-13(22)20-18-12-21(19(23)10-16-4-3-9-25-16)11-17(18)14-5-7-15(24-2)8-6-14/h3-9,17-18H,10-12H2,1-2H3,(H,20,22)/t17-,18+/m0/s1
InChIKeyQLYRDQHKOJZHBG-ZWKOTPCHSA-N
XLogP2.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidin-3-yl]acetamide (CID 70772725) is N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidin-3-yl]acetamide is COc1ccc([C@@H]2CN(C(=O)Cc3cccs3)C[C@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidin-3-yl]acetamide?
The InChIKey is QLYRDQHKOJZHBG-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-13(22)20-18-12-21(19(23)10-16-4-3-9-25-16)11-17(18)14-5-7-15(24-2)8-6-14/h3-9,17-18H,10-12H2,1-2H3,(H,20,22)/t17-,18+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidin-3-yl]acetamide?
N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidin-3-yl]acetamide has a molecular weight of 358.46 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-methoxyphenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70772725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).