methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate

C18H26N2O3S — CID 165423679

IUPACmethyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](CNC(=O)Cc2ccsc2)N1CC1CC1
InChIInChI=1S/C18H26N2O3S/c1-23-18(22)9-15-4-5-16(20(15)11-13-2-3-13)10-19-17(21)8-14-6-7-24-12-14/h6-7,12-13,15-16H,2-5,8-11H2,1H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyXXTDEGXGFJUYCK-CVEARBPZSA-N
MW350.48 g/mol
LogP2.21
Rot. Bonds8

About methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate

methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate (PubChem CID 165423679) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate
PubChem CID165423679
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Namemethyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](CNC(=O)Cc2ccsc2)N1CC1CC1
InChIInChI=1S/C18H26N2O3S/c1-23-18(22)9-15-4-5-16(20(15)11-13-2-3-13)10-19-17(21)8-14-6-7-24-12-14/h6-7,12-13,15-16H,2-5,8-11H2,1H3,(H,19,21)/t15-,16+/m1/s1
InChIKeyXXTDEGXGFJUYCK-CVEARBPZSA-N
XLogP2.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[(1,3-thiazole-4-carbonylamino)methyl]pyrrolidin-2-yl]acetate
CID 165420303
methyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate
CID 165424249
N-(cyclopropylmethyl)-2-(2-thiophen-3-ylethylamino)acetamide
CID 60976875
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-2-(4-hydroxyphenyl)acetamide
CID 166614078
methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]pyrrolidin-2-yl]acetate
CID 165422476
N-[[1-(dimethylsulfamoyl)piperidin-4-yl]methyl]-2-thiophen-3-ylacetamide
CID 122161831
2-[(2R,5S)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 170508420
N-(pyrrolidin-3-ylmethyl)-2-thiophen-3-ylacetamide
CID 71644965
N-(cyclopropylmethyl)-2-(1-thiophen-3-ylpropan-2-ylamino)acetamide
CID 54953236
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-4-(hydroxymethyl)benzamide
CID 171389639
N-[2-[(2-thiophen-3-ylacetyl)amino]ethyl]cyclopropanecarboxamide
CID 47102251
2-[(2S,5R)-5-(acetamidomethyl)-1-(cyclopropylmethyl)pyrrolidin-2-yl]-N-(2-phenoxyethyl)acetamide
CID 166618468

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate (CID 165423679) is methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate is COC(=O)C[C@H]1CC[C@@H](CNC(=O)Cc2ccsc2)N1CC1CC1.
What is the InChIKey of methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate?
The InChIKey is XXTDEGXGFJUYCK-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-23-18(22)9-15-4-5-16(20(15)11-13-2-3-13)10-19-17(21)8-14-6-7-24-12-14/h6-7,12-13,15-16H,2-5,8-11H2,1H3,(H,19,21)/t15-,16+/m1/s1.
What are the key properties of methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate?
methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate has a molecular weight of 350.48 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 165423679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).