2-[acetyl(cyclopropyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid

C14H14BrNO5 — CID 63701894

IUPAC2-[acetyl(cyclopropyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid
SMILESCC(=O)N(C1CC1)C(C(=O)O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H14BrNO5/c1-7(17)16(9-2-3-9)12(14(18)19)8-4-10(15)13-11(5-8)20-6-21-13/h4-5,9,12H,2-3,6H2,1H3,(H,18,19)
InChIKeyJNOAZPSXELELEI-UHFFFAOYSA-N
MW356.17 g/mol
LogP2.31
Rot. Bonds4

About 2-[acetyl(cyclopropyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid

2-[acetyl(cyclopropyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid (PubChem CID 63701894) has the molecular formula C14H14BrNO5 and a molecular weight of 356.17 g/mol. Its IUPAC name is 2-[acetyl(cyclopropyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid.

Molecular Properties

Compound Name2-[acetyl(cyclopropyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid
PubChem CID63701894
Molecular FormulaC14H14BrNO5
Molecular Weight356.17 g/mol
Exact Mass355.01
IUPAC Name2-[acetyl(cyclopropyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid
SMILESCC(=O)N(C1CC1)C(C(=O)O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H14BrNO5/c1-7(17)16(9-2-3-9)12(14(18)19)8-4-10(15)13-11(5-8)20-6-21-13/h4-5,9,12H,2-3,6H2,1H3,(H,18,19)
InChIKeyJNOAZPSXELELEI-UHFFFAOYSA-N
XLogP2.31
TPSA76.07 Ų
H-Bond Donors1
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 ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[acetyl(ethyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid
CID 63702446
3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid
CID 79366804
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 61149784
3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 43143806
2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid
CID 66155467
(7-bromo-1,3-benzodioxol-5-yl)-(4-methylcyclohexyl)methanol
CID 64749374
2-(7-bromo-1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 61001274
(7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol
CID 63896143
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
CID 43803679
(7-bromo-1,3-benzodioxol-5-yl)-(3,5-difluorophenyl)methanol
CID 63894043
2-[acetyl(cyclopropyl)amino]-2-(1-propan-2-ylpyrazol-4-yl)acetic acid
CID 114075730

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(cyclopropyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid?
The IUPAC name of 2-[acetyl(cyclopropyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid (CID 63701894) is 2-[acetyl(cyclopropyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid.
What is the SMILES notation for 2-[acetyl(cyclopropyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid?
The canonical SMILES for 2-[acetyl(cyclopropyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid is CC(=O)N(C1CC1)C(C(=O)O)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 2-[acetyl(cyclopropyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid?
The InChIKey is JNOAZPSXELELEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO5/c1-7(17)16(9-2-3-9)12(14(18)19)8-4-10(15)13-11(5-8)20-6-21-13/h4-5,9,12H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 2-[acetyl(cyclopropyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid?
2-[acetyl(cyclopropyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid has a molecular weight of 356.17 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(cyclopropyl)amino]-2-(7-bromo-1,3-benzodioxol-5-yl)acetic acid is sourced from PubChem (CID 63701894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).