methyl (2S)-1-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]pyrrolidine-2-carboxylate

C21H23NO4S — CID 146397428

IUPACmethyl (2S)-1-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CC[C@H](Oc1cccc2ccoc12)c1cccs1
InChIInChI=1S/C21H23NO4S/c1-24-21(23)16-6-3-11-22(16)12-9-17(19-8-4-14-27-19)26-18-7-2-5-15-10-13-25-20(15)18/h2,4-5,7-8,10,13-14,16-17H,3,6,9,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyHSNSHBLBDZXECE-IRXDYDNUSA-N
MW385.49 g/mol
LogP4.64
Rot. Bonds7

About methyl (2S)-1-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]pyrrolidine-2-carboxylate (PubChem CID 146397428) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is methyl (2S)-1-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]pyrrolidine-2-carboxylate
PubChem CID146397428
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Namemethyl (2S)-1-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CC[C@H](Oc1cccc2ccoc12)c1cccs1
InChIInChI=1S/C21H23NO4S/c1-24-21(23)16-6-3-11-22(16)12-9-17(19-8-4-14-27-19)26-18-7-2-5-15-10-13-25-20(15)18/h2,4-5,7-8,10,13-14,16-17H,3,6,9,11-12H2,1H3/t16-,17-/m0/s1
InChIKeyHSNSHBLBDZXECE-IRXDYDNUSA-N
XLogP4.64
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-1-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

2-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]isoindole-1,3-dione;sulfane
CID 165064554
(4S)-4-(1-benzofuran-7-yloxy)-N-methyl-4-thiophen-2-ylbutan-1-amine
CID 166711998
methyl 1-[2-[methyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 56790668
methyl (2S)-1-(furan-2-ylmethyl)pyrrolidine-2-carboxylate
CID 26343664
methyl (2S)-1-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidine-2-carboxylate
CID 56791543
ethyl 1-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxylate
CID 55236129
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid
CID 11639633
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285222
methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 63382595
methyl 1-(2-amino-2-thiophen-2-ylacetyl)piperidine-2-carboxylate
CID 115286566
methyl (2R)-1-(2-chloroethyl)pyrrolidine-2-carboxylate
CID 121475348

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]pyrrolidine-2-carboxylate (CID 146397428) is methyl (2S)-1-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1CC[C@H](Oc1cccc2ccoc12)c1cccs1.
What is the InChIKey of methyl (2S)-1-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]pyrrolidine-2-carboxylate?
The InChIKey is HSNSHBLBDZXECE-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-24-21(23)16-6-3-11-22(16)12-9-17(19-8-4-14-27-19)26-18-7-2-5-15-10-13-25-20(15)18/h2,4-5,7-8,10,13-14,16-17H,3,6,9,11-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-1-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]pyrrolidine-2-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(3S)-3-(1-benzofuran-7-yloxy)-3-thiophen-2-ylpropyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 146397428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).