(2S,4E)-4-(chloromethylidene)pyrrolidine-1,2-dicarboxylic acid

C7H8ClNO4 — CID 69249067

IUPAC(2S,4E)-4-(chloromethylidene)pyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C/C(=C\Cl)CN1C(=O)O
InChIInChI=1S/C7H8ClNO4/c8-2-4-1-5(6(10)11)9(3-4)7(12)13/h2,5H,1,3H2,(H,10,11)(H,12,13)/b4-2+/t5-/m0/s1
InChIKeySUGBQQFFAOHUIT-FYTLMZHYSA-N
MW205.60 g/mol
LogP0.95
Rot. Bonds1

About (2S,4E)-4-(chloromethylidene)pyrrolidine-1,2-dicarboxylic acid

(2S,4E)-4-(chloromethylidene)pyrrolidine-1,2-dicarboxylic acid (PubChem CID 69249067) has the molecular formula C7H8ClNO4 and a molecular weight of 205.60 g/mol. Its IUPAC name is (2S,4E)-4-(chloromethylidene)pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4E)-4-(chloromethylidene)pyrrolidine-1,2-dicarboxylic acid
PubChem CID69249067
Molecular FormulaC7H8ClNO4
Molecular Weight205.60 g/mol
Exact Mass205.01
IUPAC Name(2S,4E)-4-(chloromethylidene)pyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C/C(=C\Cl)CN1C(=O)O
InChIInChI=1S/C7H8ClNO4/c8-2-4-1-5(6(10)11)9(3-4)7(12)13/h2,5H,1,3H2,(H,10,11)(H,12,13)/b4-2+/t5-/m0/s1
InChIKeySUGBQQFFAOHUIT-FYTLMZHYSA-N
XLogP0.95
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.60
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4E)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]pyrrolidine-1,2-dicarboxylic acid
CID 174157501
(2S)-4-[(4-methylphenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166139554
4-[(4-methylphenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 171617348
4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-6,7-dicarboxylic acid
CID 136651966
(2S,4E)-4-[(3-fluorophenyl)methylidene]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 59166775
(2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid
CID 70546433
(4E)-4-(chloromethylidene)-N-(2-hydroxy-2-phenylethyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 21092679
(2S)-4-(chloromethylidene)-N-[(2S)-2-hydroxy-2-phenylethyl]-1-(4-phenylbenzoyl)pyrrolidine-2-carboxamide
CID 152761678
4-(cyanomethylidene)-2-methylpyrrolidine-1-carboxylic acid
CID 175594227
(2S)-2-[(3R,4S)-3,4-difluoropyrrolidine-1-carbonyl]-4-oxopyrrolidine-1-carboxylic acid
CID 68809957
(2S)-2-(3,4-difluoropyrrolidine-1-carbonyl)-4-oxopyrrolidine-1-carboxylic acid
CID 68809956
4-oxo-1-prop-2-enoxycarbonylpyrrolidine-2-carboxylic acid
CID 18534717

Frequently Asked Questions

What is the IUPAC name of (2S,4E)-4-(chloromethylidene)pyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4E)-4-(chloromethylidene)pyrrolidine-1,2-dicarboxylic acid (CID 69249067) is (2S,4E)-4-(chloromethylidene)pyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4E)-4-(chloromethylidene)pyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4E)-4-(chloromethylidene)pyrrolidine-1,2-dicarboxylic acid is O=C(O)[C@@H]1C/C(=C\Cl)CN1C(=O)O.
What is the InChIKey of (2S,4E)-4-(chloromethylidene)pyrrolidine-1,2-dicarboxylic acid?
The InChIKey is SUGBQQFFAOHUIT-FYTLMZHYSA-N. The full InChI is InChI=1S/C7H8ClNO4/c8-2-4-1-5(6(10)11)9(3-4)7(12)13/h2,5H,1,3H2,(H,10,11)(H,12,13)/b4-2+/t5-/m0/s1.
What are the key properties of (2S,4E)-4-(chloromethylidene)pyrrolidine-1,2-dicarboxylic acid?
(2S,4E)-4-(chloromethylidene)pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 205.60 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-4-(chloromethylidene)pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 69249067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).