5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid

C14H17BrN2O2 — CID 114895544

IUPAC5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NC1CCN2CCCC12
InChIInChI=1S/C14H17BrN2O2/c15-9-3-4-11(10(8-9)14(18)19)16-12-5-7-17-6-1-2-13(12)17/h3-4,8,12-13,16H,1-2,5-7H2,(H,18,19)
InChIKeyBAODJSXCGAHBDF-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.80
Rot. Bonds3

About 5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid

5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid (PubChem CID 114895544) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
PubChem CID114895544
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
SMILESO=C(O)c1cc(Br)ccc1NC1CCN2CCCC12
InChIInChI=1S/C14H17BrN2O2/c15-9-3-4-11(10(8-9)14(18)19)16-12-5-7-17-6-1-2-13(12)17/h3-4,8,12-13,16H,1-2,5-7H2,(H,18,19)
InChIKeyBAODJSXCGAHBDF-UHFFFAOYSA-N
XLogP2.80
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-5-methylbenzoic acid
CID 55083359
4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzene-1,2-diamine
CID 65343695
2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylbenzoic acid
CID 62711181
4-bromo-2-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 82853727
N-(4-bromophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853442
2-amino-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 113419764
2-chloro-4-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid
CID 62945893
4-fluoro-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzamide
CID 82852777
1-[2-amino-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)phenyl]ethanone
CID 104612560
5-bromo-2-[(2-cyclopropylacetyl)amino]benzoic acid
CID 62074315
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
N-(2,4-difluorophenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82853708

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid (CID 114895544) is 5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid is O=C(O)c1cc(Br)ccc1NC1CCN2CCCC12.
What is the InChIKey of 5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid?
The InChIKey is BAODJSXCGAHBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c15-9-3-4-11(10(8-9)14(18)19)16-12-5-7-17-6-1-2-13(12)17/h3-4,8,12-13,16H,1-2,5-7H2,(H,18,19).
What are the key properties of 5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid?
5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid has a molecular weight of 325.21 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)benzoic acid is sourced from PubChem (CID 114895544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).