2-[1-[3-(2,3-dioxopropanoylamino)propyl]pyrrolidin-2-yl]prop-2-enoic acid

C13H18N2O5 — CID 138612692

IUPAC2-[1-[3-(2,3-dioxopropanoylamino)propyl]pyrrolidin-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCCN1CCCNC(=O)C(=O)C=O
InChIInChI=1S/C13H18N2O5/c1-9(13(19)20)10-4-2-6-15(10)7-3-5-14-12(18)11(17)8-16/h8,10H,1-7H2,(H,14,18)(H,19,20)
InChIKeyOPSRISHDHOARDF-UHFFFAOYSA-N
MW282.30 g/mol
LogP-0.63
Rot. Bonds8

About 2-[1-[3-(2,3-dioxopropanoylamino)propyl]pyrrolidin-2-yl]prop-2-enoic acid

2-[1-[3-(2,3-dioxopropanoylamino)propyl]pyrrolidin-2-yl]prop-2-enoic acid (PubChem CID 138612692) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[1-[3-(2,3-dioxopropanoylamino)propyl]pyrrolidin-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[1-[3-(2,3-dioxopropanoylamino)propyl]pyrrolidin-2-yl]prop-2-enoic acid
PubChem CID138612692
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[1-[3-(2,3-dioxopropanoylamino)propyl]pyrrolidin-2-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)C1CCCN1CCCNC(=O)C(=O)C=O
InChIInChI=1S/C13H18N2O5/c1-9(13(19)20)10-4-2-6-15(10)7-3-5-14-12(18)11(17)8-16/h8,10H,1-7H2,(H,14,18)(H,19,20)
InChIKeyOPSRISHDHOARDF-UHFFFAOYSA-N
XLogP-0.63
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4,5-dioxo-5-(4-oxopentylamino)pentyl]pyrrolidine-2-carboxamide
CID 160509958
N,N-dimethyl-1-[3-(prop-2-enoylamino)propyl]pyrrolidine-2-carboxamide
CID 146106973
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]pentyl]pyrrolidine-2-carboxylic acid
CID 138991676
tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate
CID 54459116
(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
CID 101131452
(2S)-1-(3-hydroxypropyl)pyrrolidine-2-carboxamide
CID 45116058
1-(5-oxohexyl)pyrrolidine-2-carboxamide
CID 62050782
2-[(2S)-1-[3-(hexanoylamino)propyl]pyrrolidin-2-yl]acetic acid
CID 24762741
(2S)-1-(2-sulfanylethyl)pyrrolidine-2-carboxylic acid
CID 45116092
1-(2-aminoethyl)pyrrolidine-2-carboxylic acid
CID 63653380
1-pentylpyrrolidine-2-carboxylic acid;sulfane
CID 174808239
1-butylpyrrolidine-2-carboxamide
CID 19388617

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(2,3-dioxopropanoylamino)propyl]pyrrolidin-2-yl]prop-2-enoic acid?
The IUPAC name of 2-[1-[3-(2,3-dioxopropanoylamino)propyl]pyrrolidin-2-yl]prop-2-enoic acid (CID 138612692) is 2-[1-[3-(2,3-dioxopropanoylamino)propyl]pyrrolidin-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[1-[3-(2,3-dioxopropanoylamino)propyl]pyrrolidin-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-[1-[3-(2,3-dioxopropanoylamino)propyl]pyrrolidin-2-yl]prop-2-enoic acid is C=C(C(=O)O)C1CCCN1CCCNC(=O)C(=O)C=O.
What is the InChIKey of 2-[1-[3-(2,3-dioxopropanoylamino)propyl]pyrrolidin-2-yl]prop-2-enoic acid?
The InChIKey is OPSRISHDHOARDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-9(13(19)20)10-4-2-6-15(10)7-3-5-14-12(18)11(17)8-16/h8,10H,1-7H2,(H,14,18)(H,19,20).
What are the key properties of 2-[1-[3-(2,3-dioxopropanoylamino)propyl]pyrrolidin-2-yl]prop-2-enoic acid?
2-[1-[3-(2,3-dioxopropanoylamino)propyl]pyrrolidin-2-yl]prop-2-enoic acid has a molecular weight of 282.30 g/mol, XLogP of -0.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2,3-dioxopropanoylamino)propyl]pyrrolidin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 138612692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).