methyl (2S,5Z)-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate

C9H13NO4 — CID 92509041

IUPACmethyl (2S,5Z)-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate
SMILESCOC(=O)/C=C1/CC[C@@H](C(=O)OC)N1
InChIInChI=1S/C9H13NO4/c1-13-8(11)5-6-3-4-7(10-6)9(12)14-2/h5,7,10H,3-4H2,1-2H3/b6-5-/t7-/m0/s1
InChIKeyYAMGJOYEEDDEPF-RBSILHGTSA-N
MW199.21 g/mol
LogP-0.03
Rot. Bonds2

About methyl (2S,5Z)-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate

methyl (2S,5Z)-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate (PubChem CID 92509041) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl (2S,5Z)-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5Z)-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate
PubChem CID92509041
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl (2S,5Z)-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate
SMILESCOC(=O)/C=C1/CC[C@@H](C(=O)OC)N1
InChIInChI=1S/C9H13NO4/c1-13-8(11)5-6-3-4-7(10-6)9(12)14-2/h5,7,10H,3-4H2,1-2H3/b6-5-/t7-/m0/s1
InChIKeyYAMGJOYEEDDEPF-RBSILHGTSA-N
XLogP-0.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5Z)-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5Z)-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate (CID 92509041) is methyl (2S,5Z)-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5Z)-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5Z)-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate is COC(=O)/C=C1/CC[C@@H](C(=O)OC)N1.
What is the InChIKey of methyl (2S,5Z)-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate?
The InChIKey is YAMGJOYEEDDEPF-RBSILHGTSA-N. The full InChI is InChI=1S/C9H13NO4/c1-13-8(11)5-6-3-4-7(10-6)9(12)14-2/h5,7,10H,3-4H2,1-2H3/b6-5-/t7-/m0/s1.
What are the key properties of methyl (2S,5Z)-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate?
methyl (2S,5Z)-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate has a molecular weight of 199.21 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5Z)-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate is sourced from PubChem (CID 92509041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).