2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid

C13H13BrClNO3 — CID 66155467

IUPAC2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid
SMILESCC(=O)N(C1CC1)C(C(=O)O)c1cc(Cl)ccc1Br
InChIInChI=1S/C13H13BrClNO3/c1-7(17)16(9-3-4-9)12(13(18)19)10-6-8(15)2-5-11(10)14/h2,5-6,9,12H,3-4H2,1H3,(H,18,19)
InChIKeyKRPKTULVWMHHHQ-UHFFFAOYSA-N
MW346.61 g/mol
LogP3.24
Rot. Bonds4

About 2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid

2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid (PubChem CID 66155467) has the molecular formula C13H13BrClNO3 and a molecular weight of 346.61 g/mol. Its IUPAC name is 2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid.

Molecular Properties

Compound Name2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid
PubChem CID66155467
Molecular FormulaC13H13BrClNO3
Molecular Weight346.61 g/mol
Exact Mass344.98
IUPAC Name2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid
SMILESCC(=O)N(C1CC1)C(C(=O)O)c1cc(Cl)ccc1Br
InChIInChI=1S/C13H13BrClNO3/c1-7(17)16(9-3-4-9)12(13(18)19)10-6-8(15)2-5-11(10)14/h2,5-6,9,12H,3-4H2,1H3,(H,18,19)
InChIKeyKRPKTULVWMHHHQ-UHFFFAOYSA-N
XLogP3.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid?
The IUPAC name of 2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid (CID 66155467) is 2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid.
What is the SMILES notation for 2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid?
The canonical SMILES for 2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid is CC(=O)N(C1CC1)C(C(=O)O)c1cc(Cl)ccc1Br.
What is the InChIKey of 2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid?
The InChIKey is KRPKTULVWMHHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO3/c1-7(17)16(9-3-4-9)12(13(18)19)10-6-8(15)2-5-11(10)14/h2,5-6,9,12H,3-4H2,1H3,(H,18,19).
What are the key properties of 2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid?
2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid has a molecular weight of 346.61 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(cyclopropyl)amino]-2-(2-bromo-5-chlorophenyl)acetic acid is sourced from PubChem (CID 66155467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).