dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate

C20H24N2O7S — CID 59955290

IUPACdimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate
SMILESC=CCOC(=O)N1CC(S)C[C@H]1CNC(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C20H24N2O7S/c1-4-5-29-20(26)22-11-16(30)9-15(22)10-21-17(23)12-6-13(18(24)27-2)8-14(7-12)19(25)28-3/h4,6-8,15-16,30H,1,5,9-11H2,2-3H3,(H,21,23)/t15-,16?/m0/s1
InChIKeyUAVOHMJNUNMDQN-VYRBHSGPSA-N
MW436.49 g/mol
LogP1.68
Rot. Bonds7

About dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate

dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate (PubChem CID 59955290) has the molecular formula C20H24N2O7S and a molecular weight of 436.49 g/mol. Its IUPAC name is dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate
PubChem CID59955290
Molecular FormulaC20H24N2O7S
Molecular Weight436.49 g/mol
Exact Mass436.13
IUPAC Namedimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate
SMILESC=CCOC(=O)N1CC(S)C[C@H]1CNC(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1
InChIInChI=1S/C20H24N2O7S/c1-4-5-29-20(26)22-11-16(30)9-15(22)10-21-17(23)12-6-13(18(24)27-2)8-14(7-12)19(25)28-3/h4,6-8,15-16,30H,1,5,9-11H2,2-3H3,(H,21,23)/t15-,16?/m0/s1
InChIKeyUAVOHMJNUNMDQN-VYRBHSGPSA-N
XLogP1.68
TPSA111.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate (CID 59955290) is dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate is C=CCOC(=O)N1CC(S)C[C@H]1CNC(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate?
The InChIKey is UAVOHMJNUNMDQN-VYRBHSGPSA-N. The full InChI is InChI=1S/C20H24N2O7S/c1-4-5-29-20(26)22-11-16(30)9-15(22)10-21-17(23)12-6-13(18(24)27-2)8-14(7-12)19(25)28-3/h4,6-8,15-16,30H,1,5,9-11H2,2-3H3,(H,21,23)/t15-,16?/m0/s1.
What are the key properties of dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate?
dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate has a molecular weight of 436.49 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(2S)-1-prop-2-enoxycarbonyl-4-sulfanylpyrrolidin-2-yl]methylcarbamoyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 59955290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).