5-[[(E)-3-chloroprop-2-enyl]carbamoyl]oxolane-2-carboxylic acid

C9H12ClNO4 — CID 167747533

IUPAC5-[[(E)-3-chloroprop-2-enyl]carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NC/C=C/Cl)O1
InChIInChI=1S/C9H12ClNO4/c10-4-1-5-11-8(12)6-2-3-7(15-6)9(13)14/h1,4,6-7H,2-3,5H2,(H,11,12)(H,13,14)/b4-1+
InChIKeyNIBIIZNYTGTMOD-DAFODLJHSA-N
MW233.65 g/mol
LogP0.49
Rot. Bonds4

About 5-[[(E)-3-chloroprop-2-enyl]carbamoyl]oxolane-2-carboxylic acid

5-[[(E)-3-chloroprop-2-enyl]carbamoyl]oxolane-2-carboxylic acid (PubChem CID 167747533) has the molecular formula C9H12ClNO4 and a molecular weight of 233.65 g/mol. Its IUPAC name is 5-[[(E)-3-chloroprop-2-enyl]carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(E)-3-chloroprop-2-enyl]carbamoyl]oxolane-2-carboxylic acid
PubChem CID167747533
Molecular FormulaC9H12ClNO4
Molecular Weight233.65 g/mol
Exact Mass233.05
IUPAC Name5-[[(E)-3-chloroprop-2-enyl]carbamoyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NC/C=C/Cl)O1
InChIInChI=1S/C9H12ClNO4/c10-4-1-5-11-8(12)6-2-3-7(15-6)9(13)14/h1,4,6-7H,2-3,5H2,(H,11,12)(H,13,14)/b4-1+
InChIKeyNIBIIZNYTGTMOD-DAFODLJHSA-N
XLogP0.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,5S)-5-(ethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944287
(2R,5S)-5-(cyclopropylmethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944290
(2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid
CID 102945677
5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid
CID 102688288
5-[2-(carbamoylamino)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102688875
(2R,5S)-5-[[1-(hydroxymethyl)cyclopentyl]methylcarbamoyl]oxolane-2-carboxylic acid
CID 102945543
(2R,5S)-oxolane-2,5-dicarboxylic acid
CID 12667635
(2R,5S)-5-[(2,2-difluoro-3-hydroxypropyl)carbamoyl]oxolane-2-carboxylic acid
CID 106167993
(2R,5S)-5-(2-bromoprop-2-enylcarbamoyl)oxolane-2-carboxylic acid
CID 102945679
(2R,5S)-5-(but-3-ynylcarbamoyl)oxolane-2-carboxylic acid
CID 102945299
(2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid
CID 107846499
(2R,5S)-5-[[2-(ethylamino)-2-oxoethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102944416

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-chloroprop-2-enyl]carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[[(E)-3-chloroprop-2-enyl]carbamoyl]oxolane-2-carboxylic acid (CID 167747533) is 5-[[(E)-3-chloroprop-2-enyl]carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[[(E)-3-chloroprop-2-enyl]carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[[(E)-3-chloroprop-2-enyl]carbamoyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(C(=O)NC/C=C/Cl)O1.
What is the InChIKey of 5-[[(E)-3-chloroprop-2-enyl]carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is NIBIIZNYTGTMOD-DAFODLJHSA-N. The full InChI is InChI=1S/C9H12ClNO4/c10-4-1-5-11-8(12)6-2-3-7(15-6)9(13)14/h1,4,6-7H,2-3,5H2,(H,11,12)(H,13,14)/b4-1+.
What are the key properties of 5-[[(E)-3-chloroprop-2-enyl]carbamoyl]oxolane-2-carboxylic acid?
5-[[(E)-3-chloroprop-2-enyl]carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 233.65 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-chloroprop-2-enyl]carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 167747533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).