3-chloropropyl 3-[(2S)-3,5-dioxopyrrolidin-2-yl]propanoate

C10H14ClNO4 — CID 158385505

IUPAC3-chloropropyl 3-[(2S)-3,5-dioxopyrrolidin-2-yl]propanoate
SMILESO=C1CC(=O)[C@H](CCC(=O)OCCCCl)N1
InChIInChI=1S/C10H14ClNO4/c11-4-1-5-16-10(15)3-2-7-8(13)6-9(14)12-7/h7H,1-6H2,(H,12,14)/t7-/m0/s1
InChIKeyUGAWBBBHTJZJKE-ZETCQYMHSA-N
MW247.68 g/mol
LogP0.40
Rot. Bonds6

About 3-chloropropyl 3-[(2S)-3,5-dioxopyrrolidin-2-yl]propanoate

3-chloropropyl 3-[(2S)-3,5-dioxopyrrolidin-2-yl]propanoate (PubChem CID 158385505) has the molecular formula C10H14ClNO4 and a molecular weight of 247.68 g/mol. Its IUPAC name is 3-chloropropyl 3-[(2S)-3,5-dioxopyrrolidin-2-yl]propanoate.

Molecular Properties

Compound Name3-chloropropyl 3-[(2S)-3,5-dioxopyrrolidin-2-yl]propanoate
PubChem CID158385505
Molecular FormulaC10H14ClNO4
Molecular Weight247.68 g/mol
Exact Mass247.06
IUPAC Name3-chloropropyl 3-[(2S)-3,5-dioxopyrrolidin-2-yl]propanoate
SMILESO=C1CC(=O)[C@H](CCC(=O)OCCCCl)N1
InChIInChI=1S/C10H14ClNO4/c11-4-1-5-16-10(15)3-2-7-8(13)6-9(14)12-7/h7H,1-6H2,(H,12,14)/t7-/m0/s1
InChIKeyUGAWBBBHTJZJKE-ZETCQYMHSA-N
XLogP0.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloropropyl 3-[(2S)-3,5-dioxopyrrolidin-2-yl]propanoate?
The IUPAC name of 3-chloropropyl 3-[(2S)-3,5-dioxopyrrolidin-2-yl]propanoate (CID 158385505) is 3-chloropropyl 3-[(2S)-3,5-dioxopyrrolidin-2-yl]propanoate.
What is the SMILES notation for 3-chloropropyl 3-[(2S)-3,5-dioxopyrrolidin-2-yl]propanoate?
The canonical SMILES for 3-chloropropyl 3-[(2S)-3,5-dioxopyrrolidin-2-yl]propanoate is O=C1CC(=O)[C@H](CCC(=O)OCCCCl)N1.
What is the InChIKey of 3-chloropropyl 3-[(2S)-3,5-dioxopyrrolidin-2-yl]propanoate?
The InChIKey is UGAWBBBHTJZJKE-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14ClNO4/c11-4-1-5-16-10(15)3-2-7-8(13)6-9(14)12-7/h7H,1-6H2,(H,12,14)/t7-/m0/s1.
What are the key properties of 3-chloropropyl 3-[(2S)-3,5-dioxopyrrolidin-2-yl]propanoate?
3-chloropropyl 3-[(2S)-3,5-dioxopyrrolidin-2-yl]propanoate has a molecular weight of 247.68 g/mol, XLogP of 0.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl 3-[(2S)-3,5-dioxopyrrolidin-2-yl]propanoate is sourced from PubChem (CID 158385505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).