(4-oxobutanoylamino) pyrrolidine-2-carboxylate

C9H14N2O4 — CID 172627054

IUPAC(4-oxobutanoylamino) pyrrolidine-2-carboxylate
SMILESO=CCCC(=O)NOC(=O)C1CCCN1
InChIInChI=1S/C9H14N2O4/c12-6-2-4-8(13)11-15-9(14)7-3-1-5-10-7/h6-7,10H,1-5H2,(H,11,13)
InChIKeyTZTYYMSKFQCQLB-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.71
Rot. Bonds4

About (4-oxobutanoylamino) pyrrolidine-2-carboxylate

(4-oxobutanoylamino) pyrrolidine-2-carboxylate (PubChem CID 172627054) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is (4-oxobutanoylamino) pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-oxobutanoylamino) pyrrolidine-2-carboxylate
PubChem CID172627054
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name(4-oxobutanoylamino) pyrrolidine-2-carboxylate
SMILESO=CCCC(=O)NOC(=O)C1CCCN1
InChIInChI=1S/C9H14N2O4/c12-6-2-4-8(13)11-15-9(14)7-3-1-5-10-7/h6-7,10H,1-5H2,(H,11,13)
InChIKeyTZTYYMSKFQCQLB-UHFFFAOYSA-N
XLogP-0.71
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2-phosphorosoacetyl)amino] (2S)-pyrrolidine-2-carboxylate
CID 91148512
5-oxopentyl pyrrolidine-2-carboxylate
CID 150064601
2-formamidoethyl pyrrolidine-2-carboxylate
CID 123750935
(2-carbamoylhydrazinyl) (2S)-pyrrolidine-2-carboxylate
CID 57173550
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
chloromethyl pyrrolidine-2-carboxylate
CID 68787302
[(2R)-pyrrolidin-2-yl] (2R)-pyrrolidine-2-carboxylate
CID 162533154
ethane;methanol;methyl pyrrolidine-2-carboxylate
CID 144894204
2-cyclopropylethyl (2R)-pyrrolidine-2-carboxylate
CID 106202472
2-cyclopropylethyl (2S)-pyrrolidine-2-carboxylate
CID 106202565
aminomethyl piperidine-2-carboxylate
CID 152636457

Frequently Asked Questions

What is the IUPAC name of (4-oxobutanoylamino) pyrrolidine-2-carboxylate?
The IUPAC name of (4-oxobutanoylamino) pyrrolidine-2-carboxylate (CID 172627054) is (4-oxobutanoylamino) pyrrolidine-2-carboxylate.
What is the SMILES notation for (4-oxobutanoylamino) pyrrolidine-2-carboxylate?
The canonical SMILES for (4-oxobutanoylamino) pyrrolidine-2-carboxylate is O=CCCC(=O)NOC(=O)C1CCCN1.
What is the InChIKey of (4-oxobutanoylamino) pyrrolidine-2-carboxylate?
The InChIKey is TZTYYMSKFQCQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c12-6-2-4-8(13)11-15-9(14)7-3-1-5-10-7/h6-7,10H,1-5H2,(H,11,13).
What are the key properties of (4-oxobutanoylamino) pyrrolidine-2-carboxylate?
(4-oxobutanoylamino) pyrrolidine-2-carboxylate has a molecular weight of 214.22 g/mol, XLogP of -0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxobutanoylamino) pyrrolidine-2-carboxylate is sourced from PubChem (CID 172627054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).