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

C15H20N2O2 — CID 63150848

IUPAC4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCCN3CCCC3C2)cc1
InChIInChI=1S/C15H20N2O2/c18-15(19)12-4-6-13(7-5-12)17-10-2-9-16-8-1-3-14(16)11-17/h4-7,14H,1-3,8-11H2,(H,18,19)
InChIKeyGBQWKMKUFYGTON-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.06
Rot. Bonds2

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

4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid (PubChem CID 63150848) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
PubChem CID63150848
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCCN3CCCC3C2)cc1
InChIInChI=1S/C15H20N2O2/c18-15(19)12-4-6-13(7-5-12)17-10-2-9-16-8-1-3-14(16)11-17/h4-7,14H,1-3,8-11H2,(H,18,19)
InChIKeyGBQWKMKUFYGTON-UHFFFAOYSA-N
XLogP2.06
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79934834
1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 63150977
4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid
CID 69089179
4-[(3R)-3-hydroxypiperidin-1-yl]benzoic acid
CID 94373368
2-(4-chlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939590
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzaldehyde
CID 55166369
4-(3-aminopiperidin-1-yl)benzoic acid
CID 62232198
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-bromobenzoic acid
CID 107282051
2-(4-piperidin-1-ylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922742
2-(4-nitrophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56805165
4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]benzoic acid
CID 94373344
(E)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]prop-2-enoic acid
CID 79943270

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid?
The IUPAC name of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid (CID 63150848) is 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid.
What is the SMILES notation for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid?
The canonical SMILES for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid is O=C(O)c1ccc(N2CCCN3CCCC3C2)cc1.
What is the InChIKey of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid?
The InChIKey is GBQWKMKUFYGTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c18-15(19)12-4-6-13(7-5-12)17-10-2-9-16-8-1-3-14(16)11-17/h4-7,14H,1-3,8-11H2,(H,18,19).
What are the key properties of 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid?
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid has a molecular weight of 260.34 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)benzoic acid is sourced from PubChem (CID 63150848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).