2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid

C14H14BrNO5 — CID 120686827

IUPAC2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cc(Br)c3c(c2)OCO3)CCC1
InChIInChI=1S/C14H14BrNO5/c15-9-4-8(5-10-12(9)21-7-20-10)13(19)16-14(2-1-3-14)6-11(17)18/h4-5H,1-3,6-7H2,(H,16,19)(H,17,18)
InChIKeyBBGAPGBPZLNTAT-UHFFFAOYSA-N
MW356.17 g/mol
LogP2.31
Rot. Bonds4

About 2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid

2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid (PubChem CID 120686827) has the molecular formula C14H14BrNO5 and a molecular weight of 356.17 g/mol. Its IUPAC name is 2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid
PubChem CID120686827
Molecular FormulaC14H14BrNO5
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Name2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid
SMILESO=C(O)CC1(NC(=O)c2cc(Br)c3c(c2)OCO3)CCC1
InChIInChI=1S/C14H14BrNO5/c15-9-4-8(5-10-12(9)21-7-20-10)13(19)16-14(2-1-3-14)6-11(17)18/h4-5H,1-3,6-7H2,(H,16,19)(H,17,18)
InChIKeyBBGAPGBPZLNTAT-UHFFFAOYSA-N
XLogP2.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.17
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3,5-dibromobenzoyl)amino]cyclobutyl]acetic acid
CID 114022529
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
2-[4-(1,3-benzodioxole-5-carbonylamino)oxan-4-yl]acetic acid
CID 119215665
2-[2-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]ethylsulfanyl]acetic acid
CID 120687639
2-[1-[(4-bromo-3-fluorobenzoyl)amino]cyclobutyl]acetic acid
CID 79845982
2-[1-[(3-bromo-4-methoxybenzoyl)amino]cyclobutyl]acetic acid
CID 79848463
2-[1-[(2,5-dibromobenzoyl)amino]cyclobutyl]acetic acid
CID 114368164
2-[1-[(5-bromofuran-3-carbonyl)amino]cyclohexyl]acetic acid
CID 75513389
2-[1-[(4-bromo-2-chlorobenzoyl)amino]cyclobutyl]acetic acid
CID 79849405
N-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide
CID 119617085
2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid
CID 119217935
2-[1-[(4-chlorobenzoyl)amino]cyclobutyl]acetic acid
CID 79845388

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid (CID 120686827) is 2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid is O=C(O)CC1(NC(=O)c2cc(Br)c3c(c2)OCO3)CCC1.
What is the InChIKey of 2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid?
The InChIKey is BBGAPGBPZLNTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO5/c15-9-4-8(5-10-12(9)21-7-20-10)13(19)16-14(2-1-3-14)6-11(17)18/h4-5H,1-3,6-7H2,(H,16,19)(H,17,18).
What are the key properties of 2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid?
2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid has a molecular weight of 356.17 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(7-bromo-1,3-benzodioxole-5-carbonyl)amino]cyclobutyl]acetic acid is sourced from PubChem (CID 120686827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).