1-(2-amino-2-oxoethyl)pyrrolidin-1-ium-1-carboxylate

C7H12N2O3 — CID 19770247

IUPAC1-(2-amino-2-oxoethyl)pyrrolidin-1-ium-1-carboxylate
SMILESNC(=O)C[N+]1(C(=O)[O-])CCCC1
InChIInChI=1S/C7H12N2O3/c8-6(10)5-9(7(11)12)3-1-2-4-9/h1-5H2,(H2-,8,10,11,12)
InChIKeyZMJHMQRBWSZJMM-UHFFFAOYSA-N
MW172.18 g/mol
LogP-1.57
Rot. Bonds2

About 1-(2-amino-2-oxoethyl)pyrrolidin-1-ium-1-carboxylate

1-(2-amino-2-oxoethyl)pyrrolidin-1-ium-1-carboxylate (PubChem CID 19770247) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1-(2-amino-2-oxoethyl)pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name1-(2-amino-2-oxoethyl)pyrrolidin-1-ium-1-carboxylate
PubChem CID19770247
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name1-(2-amino-2-oxoethyl)pyrrolidin-1-ium-1-carboxylate
SMILESNC(=O)C[N+]1(C(=O)[O-])CCCC1
InChIInChI=1S/C7H12N2O3/c8-6(10)5-9(7(11)12)3-1-2-4-9/h1-5H2,(H2-,8,10,11,12)
InChIKeyZMJHMQRBWSZJMM-UHFFFAOYSA-N
XLogP-1.57
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-1.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-oxoethyl)pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of 1-(2-amino-2-oxoethyl)pyrrolidin-1-ium-1-carboxylate (CID 19770247) is 1-(2-amino-2-oxoethyl)pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for 1-(2-amino-2-oxoethyl)pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for 1-(2-amino-2-oxoethyl)pyrrolidin-1-ium-1-carboxylate is NC(=O)C[N+]1(C(=O)[O-])CCCC1.
What is the InChIKey of 1-(2-amino-2-oxoethyl)pyrrolidin-1-ium-1-carboxylate?
The InChIKey is ZMJHMQRBWSZJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c8-6(10)5-9(7(11)12)3-1-2-4-9/h1-5H2,(H2-,8,10,11,12).
What are the key properties of 1-(2-amino-2-oxoethyl)pyrrolidin-1-ium-1-carboxylate?
1-(2-amino-2-oxoethyl)pyrrolidin-1-ium-1-carboxylate has a molecular weight of 172.18 g/mol, XLogP of -1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-oxoethyl)pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 19770247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).