methyl 2-carbamimidoyl-3-ethoxy-3-iminopropanoate

C7H13N3O3 — CID 123516193

IUPACmethyl 2-carbamimidoyl-3-ethoxy-3-iminopropanoate
SMILES[H]/N=C(\N)C(C(=O)OC)/C(=N/[H])OCC
InChIInChI=1S/C7H13N3O3/c1-3-13-6(10)4(5(8)9)7(11)12-2/h4,10H,3H2,1-2H3,(H3,8,9)/b10-6-
InChIKeyMEZGWEKGZPHDKB-POHAHGRESA-N
MW187.20 g/mol
LogP-0.27
Rot. Bonds4

About methyl 2-carbamimidoyl-3-ethoxy-3-iminopropanoate

methyl 2-carbamimidoyl-3-ethoxy-3-iminopropanoate (PubChem CID 123516193) has the molecular formula C7H13N3O3 and a molecular weight of 187.20 g/mol. Its IUPAC name is methyl 2-carbamimidoyl-3-ethoxy-3-iminopropanoate.

Molecular Properties

Compound Namemethyl 2-carbamimidoyl-3-ethoxy-3-iminopropanoate
PubChem CID123516193
Molecular FormulaC7H13N3O3
Molecular Weight187.20 g/mol
Exact Mass187.10
IUPAC Namemethyl 2-carbamimidoyl-3-ethoxy-3-iminopropanoate
SMILES[H]/N=C(\N)C(C(=O)OC)/C(=N/[H])OCC
InChIInChI=1S/C7H13N3O3/c1-3-13-6(10)4(5(8)9)7(11)12-2/h4,10H,3H2,1-2H3,(H3,8,9)/b10-6-
InChIKeyMEZGWEKGZPHDKB-POHAHGRESA-N
XLogP-0.27
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Carbamimidoyl-acetic acid ethyl ester
CID 4599837
Ethyl 2-carbamimidoylacetate hydrochloride
CID 15555354
Dimethyl amidinomethanedicarboxylate
CID 129810338
(2-Fluoro-2-methylpropyl) 3-amino-3-iminopropanoate
CID 142577927
Amidinoacetic acid n-propyl ester
CID 12391078
Propyl amidinoacetate hydrochloride
CID 12391079
Amidinoacetic acid isopropyl ester
CID 12391080
2-Methoxyethyl 3-amino-3-iminopropanoate
CID 12716916
2-Ethoxyethyl 3-amino-3-iminopropanoate
CID 53708802
Ethyl 3-amino-3-imino-2-methylpropanoate
CID 53956508
Butyl 3-amino-3-iminopropanoate
CID 54129222
ethyl (3Z)-3-amino-3-(hydroxyimino)-2-methylpropanoate
CID 86678959

Frequently Asked Questions

What is the IUPAC name of methyl 2-carbamimidoyl-3-ethoxy-3-iminopropanoate?
The IUPAC name of methyl 2-carbamimidoyl-3-ethoxy-3-iminopropanoate (CID 123516193) is methyl 2-carbamimidoyl-3-ethoxy-3-iminopropanoate.
What is the SMILES notation for methyl 2-carbamimidoyl-3-ethoxy-3-iminopropanoate?
The canonical SMILES for methyl 2-carbamimidoyl-3-ethoxy-3-iminopropanoate is [H]/N=C(\N)C(C(=O)OC)/C(=N/[H])OCC.
What is the InChIKey of methyl 2-carbamimidoyl-3-ethoxy-3-iminopropanoate?
The InChIKey is MEZGWEKGZPHDKB-POHAHGRESA-N. The full InChI is InChI=1S/C7H13N3O3/c1-3-13-6(10)4(5(8)9)7(11)12-2/h4,10H,3H2,1-2H3,(H3,8,9)/b10-6-.
What are the key properties of methyl 2-carbamimidoyl-3-ethoxy-3-iminopropanoate?
methyl 2-carbamimidoyl-3-ethoxy-3-iminopropanoate has a molecular weight of 187.20 g/mol, XLogP of -0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-carbamimidoyl-3-ethoxy-3-iminopropanoate is sourced from PubChem (CID 123516193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).