methyl 1-carbamimidoylazetidine-3-carboxylate

C6H11N3O2 — CID 178200661

IUPACmethyl 1-carbamimidoylazetidine-3-carboxylate
SMILES[H]/N=C(\N)N1CC(C(=O)OC)C1
InChIInChI=1S/C6H11N3O2/c1-11-5(10)4-2-9(3-4)6(7)8/h4H,2-3H2,1H3,(H3,7,8)
InChIKeyOWKJVKJSWDEZHZ-UHFFFAOYSA-N
MW157.17 g/mol
LogP-1.02
Rot. Bonds1

About methyl 1-carbamimidoylazetidine-3-carboxylate

methyl 1-carbamimidoylazetidine-3-carboxylate (PubChem CID 178200661) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl 1-carbamimidoylazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-carbamimidoylazetidine-3-carboxylate
PubChem CID178200661
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Namemethyl 1-carbamimidoylazetidine-3-carboxylate
SMILES[H]/N=C(\N)N1CC(C(=O)OC)C1
InChIInChI=1S/C6H11N3O2/c1-11-5(10)4-2-9(3-4)6(7)8/h4H,2-3H2,1H3,(H3,7,8)
InChIKeyOWKJVKJSWDEZHZ-UHFFFAOYSA-N
XLogP-1.02
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
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

3-methoxyazetidine-1-carboximidamide;hydrochloride
CID 154776397
methyl 1-prop-2-enoylazetidine-3-carboxylate
CID 67966191
trimethyl 1,3-diazinane-1,3,5-tricarboxylate
CID 6483784
(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptane-3-carboximidamide
CID 129495415
methyl 1-butanoylazetidine-3-carboxylate
CID 54459315
methyl 1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]azetidine-3-carboxylate
CID 121322050
methyl 1-carbamoylpiperidine-3-carboxylate
CID 66776661
(3R,5S)-3,5-dimethylpiperazine-1-carboximidamide
CID 45088464
4-hydroxy-3,5-dimethylpiperidine-1-carboximidamide
CID 170614400
(3S)-3-methoxypiperidine-1-carboximidamide
CID 129383624
3-methoxypiperidine-1-carboximidamide
CID 19089238
methyl 1,4-dimethyl-1,4-diazepane-6-carboxylate
CID 118068295

Frequently Asked Questions

What is the IUPAC name of methyl 1-carbamimidoylazetidine-3-carboxylate?
The IUPAC name of methyl 1-carbamimidoylazetidine-3-carboxylate (CID 178200661) is methyl 1-carbamimidoylazetidine-3-carboxylate.
What is the SMILES notation for methyl 1-carbamimidoylazetidine-3-carboxylate?
The canonical SMILES for methyl 1-carbamimidoylazetidine-3-carboxylate is [H]/N=C(\N)N1CC(C(=O)OC)C1.
What is the InChIKey of methyl 1-carbamimidoylazetidine-3-carboxylate?
The InChIKey is OWKJVKJSWDEZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-11-5(10)4-2-9(3-4)6(7)8/h4H,2-3H2,1H3,(H3,7,8).
What are the key properties of methyl 1-carbamimidoylazetidine-3-carboxylate?
methyl 1-carbamimidoylazetidine-3-carboxylate has a molecular weight of 157.17 g/mol, XLogP of -1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-carbamimidoylazetidine-3-carboxylate is sourced from PubChem (CID 178200661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).