acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid

C9H17N3O4 — CID 67155673

IUPACacetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid
SMILESCC(=O)O.[H]/N=C(\N)CC1CCN(C(=O)O)C1
InChIInChI=1S/C7H13N3O2.C2H4O2/c8-6(9)3-5-1-2-10(4-5)7(11)12;1-2(3)4/h5H,1-4H2,(H3,8,9)(H,11,12);1H3,(H,3,4)
InChIKeyJCVMJCPSIRZCNP-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.40
Rot. Bonds2

About acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid

acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid (PubChem CID 67155673) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid
PubChem CID67155673
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Nameacetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid
SMILESCC(=O)O.[H]/N=C(\N)CC1CCN(C(=O)O)C1
InChIInChI=1S/C7H13N3O2.C2H4O2/c8-6(9)3-5-1-2-10(4-5)7(11)12;1-2(3)4/h5H,1-4H2,(H3,8,9)(H,11,12);1H3,(H,3,4)
InChIKeyJCVMJCPSIRZCNP-UHFFFAOYSA-N
XLogP0.40
TPSA127.71 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

acetyl 4-(2-amino-2-iminoethyl)azepane-1-carboxylate
CID 87290176
tert-butyl 4-(2-amino-2-iminoethyl)piperidine-1-carboxylate
CID 58257491
2-(1-phosphanylpyrrolidin-3-yl)ethanimidamide
CID 59741621
4-(3-amino-3-iminopropyl)piperidine-1-carboxylic acid;tert-butyl acetate
CID 158672651
3-(aminomethyl)pyrrolidine-1-carboxylic acid
CID 18470958
(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 137462517
3-(2-acetyl-3-oxobutyl)pyrrolidine-1-carboxylic acid
CID 172776765
2-(1-cyclopentylpyrrolidin-3-yl)ethanimidamide
CID 131223529
(3R)-3-aminopyrrolidine-1-carboxylic acid
CID 15336894
3-(2-oxoethyl)pyrrolidine-1-carboxylic acid
CID 123542775
2-(1-propan-2-ylpiperidin-4-yl)ethanimidamide
CID 130787512
(3R)-3-(iodomethyl)pyrrolidine-1-carboxylic acid
CID 89158882

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid (CID 67155673) is acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid is CC(=O)O.[H]/N=C(\N)CC1CCN(C(=O)O)C1.
What is the InChIKey of acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is JCVMJCPSIRZCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O2.C2H4O2/c8-6(9)3-5-1-2-10(4-5)7(11)12;1-2(3)4/h5H,1-4H2,(H3,8,9)(H,11,12);1H3,(H,3,4).
What are the key properties of acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid?
acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 231.25 g/mol, XLogP of 0.40, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(2-amino-2-iminoethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67155673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).