ethyl 3-ethoxycarbonyloxy-2-[1-(4-methylphenyl)sulfinylcyclopropyl]pyrrolidine-1-carboxylate

C20H27NO6S — CID 20981865

IUPACethyl 3-ethoxycarbonyloxy-2-[1-(4-methylphenyl)sulfinylcyclopropyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)OC1CCN(C(=O)OCC)C1C1(S(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C20H27NO6S/c1-4-25-18(22)21-13-10-16(27-19(23)26-5-2)17(21)20(11-12-20)28(24)15-8-6-14(3)7-9-15/h6-9,16-17H,4-5,10-13H2,1-3H3
InChIKeyQYQQHGIMEABPGX-UHFFFAOYSA-N
MW409.50 g/mol
LogP3.41
Rot. Bonds6

About ethyl 3-ethoxycarbonyloxy-2-[1-(4-methylphenyl)sulfinylcyclopropyl]pyrrolidine-1-carboxylate

ethyl 3-ethoxycarbonyloxy-2-[1-(4-methylphenyl)sulfinylcyclopropyl]pyrrolidine-1-carboxylate (PubChem CID 20981865) has the molecular formula C20H27NO6S and a molecular weight of 409.50 g/mol. Its IUPAC name is ethyl 3-ethoxycarbonyloxy-2-[1-(4-methylphenyl)sulfinylcyclopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethoxycarbonyloxy-2-[1-(4-methylphenyl)sulfinylcyclopropyl]pyrrolidine-1-carboxylate
PubChem CID20981865
Molecular FormulaC20H27NO6S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Nameethyl 3-ethoxycarbonyloxy-2-[1-(4-methylphenyl)sulfinylcyclopropyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)OC1CCN(C(=O)OCC)C1C1(S(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C20H27NO6S/c1-4-25-18(22)21-13-10-16(27-19(23)26-5-2)17(21)20(11-12-20)28(24)15-8-6-14(3)7-9-15/h6-9,16-17H,4-5,10-13H2,1-3H3
InChIKeyQYQQHGIMEABPGX-UHFFFAOYSA-N
XLogP3.41
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxycarbonyloxy-2-[1-(4-methylphenyl)sulfinylcyclopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-ethoxycarbonyloxy-2-[1-(4-methylphenyl)sulfinylcyclopropyl]pyrrolidine-1-carboxylate (CID 20981865) is ethyl 3-ethoxycarbonyloxy-2-[1-(4-methylphenyl)sulfinylcyclopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-ethoxycarbonyloxy-2-[1-(4-methylphenyl)sulfinylcyclopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-ethoxycarbonyloxy-2-[1-(4-methylphenyl)sulfinylcyclopropyl]pyrrolidine-1-carboxylate is CCOC(=O)OC1CCN(C(=O)OCC)C1C1(S(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 3-ethoxycarbonyloxy-2-[1-(4-methylphenyl)sulfinylcyclopropyl]pyrrolidine-1-carboxylate?
The InChIKey is QYQQHGIMEABPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6S/c1-4-25-18(22)21-13-10-16(27-19(23)26-5-2)17(21)20(11-12-20)28(24)15-8-6-14(3)7-9-15/h6-9,16-17H,4-5,10-13H2,1-3H3.
What are the key properties of ethyl 3-ethoxycarbonyloxy-2-[1-(4-methylphenyl)sulfinylcyclopropyl]pyrrolidine-1-carboxylate?
ethyl 3-ethoxycarbonyloxy-2-[1-(4-methylphenyl)sulfinylcyclopropyl]pyrrolidine-1-carboxylate has a molecular weight of 409.50 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxycarbonyloxy-2-[1-(4-methylphenyl)sulfinylcyclopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 20981865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).