2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid

C14H16ClFN2O3 — CID 43656888

IUPAC2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)Nc1ccc(Cl)cc1F)CC1CC1
InChIInChI=1S/C14H16ClFN2O3/c15-10-3-4-12(11(16)5-10)17-13(19)7-18(8-14(20)21)6-9-1-2-9/h3-5,9H,1-2,6-8H2,(H,17,19)(H,20,21)
InChIKeyJXZVJCQOMYCPDD-UHFFFAOYSA-N
MW314.74 g/mol
LogP2.21
Rot. Bonds7

About 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid

2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid (PubChem CID 43656888) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid
PubChem CID43656888
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)Nc1ccc(Cl)cc1F)CC1CC1
InChIInChI=1S/C14H16ClFN2O3/c15-10-3-4-12(11(16)5-10)17-13(19)7-18(8-14(20)21)6-9-1-2-9/h3-5,9H,1-2,6-8H2,(H,17,19)(H,20,21)
InChIKeyJXZVJCQOMYCPDD-UHFFFAOYSA-N
XLogP2.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid
CID 43656682
2-[[3-[(4-chloro-2-fluorophenyl)carbamoylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122073782
N-(4-chloro-2-fluorophenyl)-2-[methyl(piperidin-4-ylmethyl)amino]acetamide
CID 79702201
N-(4-chloro-2-methylphenyl)-2-[cyclopropylmethyl(propyl)amino]acetamide
CID 78821176
2-[[2-(2-bromoanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid
CID 43656616
2-[carboxymethyl-[(4-chloro-2-fluorophenyl)carbamoyl]amino]acetic acid
CID 63645802
2-[butan-2-yl-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]amino]acetic acid
CID 60834067
N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 9110326
N-(2-amino-4-fluorophenyl)-2-[cyclopropylmethyl(ethyl)amino]acetamide
CID 63957144
N-(4-amino-2-chlorophenyl)-2-[cyclopropylmethyl(ethyl)amino]acetamide
CID 63955922
2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 62638871
2-[cyclopropylmethyl-[2-(4-ethylanilino)-2-oxoethyl]amino]acetic acid
CID 43656684

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid (CID 43656888) is 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(CC(=O)Nc1ccc(Cl)cc1F)CC1CC1.
What is the InChIKey of 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is JXZVJCQOMYCPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c15-10-3-4-12(11(16)5-10)17-13(19)7-18(8-14(20)21)6-9-1-2-9/h3-5,9H,1-2,6-8H2,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid?
2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 314.74 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 43656888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).