3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)prop-2-enoic acid

C11H18N2O2 — CID 79896092

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)prop-2-enoic acid
SMILESO=C(O)C=CN1CCCN2CCCC2C1
InChIInChI=1S/C11H18N2O2/c14-11(15)4-8-12-5-2-7-13-6-1-3-10(13)9-12/h4,8,10H,1-3,5-7,9H2,(H,14,15)
InChIKeyNKPXRJATAKVDHQ-UHFFFAOYSA-N
MW210.28 g/mol
LogP0.75
Rot. Bonds2

About 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)prop-2-enoic acid

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)prop-2-enoic acid (PubChem CID 79896092) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)prop-2-enoic acid
PubChem CID79896092
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)prop-2-enoic acid
SMILESO=C(O)C=CN1CCCN2CCCC2C1
InChIInChI=1S/C11H18N2O2/c14-11(15)4-8-12-5-2-7-13-6-1-3-10(13)9-12/h4,8,10H,1-3,5-7,9H2,(H,14,15)
InChIKeyNKPXRJATAKVDHQ-UHFFFAOYSA-N
XLogP0.75
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)prop-2-enoic acid (CID 79896092) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)prop-2-enoic acid is O=C(O)C=CN1CCCN2CCCC2C1.
What is the InChIKey of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)prop-2-enoic acid?
The InChIKey is NKPXRJATAKVDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c14-11(15)4-8-12-5-2-7-13-6-1-3-10(13)9-12/h4,8,10H,1-3,5-7,9H2,(H,14,15).
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)prop-2-enoic acid?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)prop-2-enoic acid has a molecular weight of 210.28 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 79896092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).