prop-2-enyl (2S)-4,4-diaminoazetidine-2-carboxylate

C7H13N3O2 — CID 67610295

IUPACprop-2-enyl (2S)-4,4-diaminoazetidine-2-carboxylate
SMILESC=CCOC(=O)[C@@H]1CC(N)(N)N1
InChIInChI=1S/C7H13N3O2/c1-2-3-12-6(11)5-4-7(8,9)10-5/h2,5,10H,1,3-4,8-9H2/t5-/m0/s1
InChIKeySIYFVWBJMTWIAS-YFKPBYRVSA-N
MW171.20 g/mol
LogP-1.35
Rot. Bonds3

About prop-2-enyl (2S)-4,4-diaminoazetidine-2-carboxylate

prop-2-enyl (2S)-4,4-diaminoazetidine-2-carboxylate (PubChem CID 67610295) has the molecular formula C7H13N3O2 and a molecular weight of 171.20 g/mol. Its IUPAC name is prop-2-enyl (2S)-4,4-diaminoazetidine-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-4,4-diaminoazetidine-2-carboxylate
PubChem CID67610295
Molecular FormulaC7H13N3O2
Molecular Weight171.20 g/mol
Exact Mass171.10
IUPAC Nameprop-2-enyl (2S)-4,4-diaminoazetidine-2-carboxylate
SMILESC=CCOC(=O)[C@@H]1CC(N)(N)N1
InChIInChI=1S/C7H13N3O2/c1-2-3-12-6(11)5-4-7(8,9)10-5/h2,5,10H,1,3-4,8-9H2/t5-/m0/s1
InChIKeySIYFVWBJMTWIAS-YFKPBYRVSA-N
XLogP-1.35
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-4,4-diaminoazetidine-2-carboxylate?
The IUPAC name of prop-2-enyl (2S)-4,4-diaminoazetidine-2-carboxylate (CID 67610295) is prop-2-enyl (2S)-4,4-diaminoazetidine-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2S)-4,4-diaminoazetidine-2-carboxylate?
The canonical SMILES for prop-2-enyl (2S)-4,4-diaminoazetidine-2-carboxylate is C=CCOC(=O)[C@@H]1CC(N)(N)N1.
What is the InChIKey of prop-2-enyl (2S)-4,4-diaminoazetidine-2-carboxylate?
The InChIKey is SIYFVWBJMTWIAS-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13N3O2/c1-2-3-12-6(11)5-4-7(8,9)10-5/h2,5,10H,1,3-4,8-9H2/t5-/m0/s1.
What are the key properties of prop-2-enyl (2S)-4,4-diaminoazetidine-2-carboxylate?
prop-2-enyl (2S)-4,4-diaminoazetidine-2-carboxylate has a molecular weight of 171.20 g/mol, XLogP of -1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-4,4-diaminoazetidine-2-carboxylate is sourced from PubChem (CID 67610295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).