1-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid

C13H13ClFNO3 — CID 113311909

IUPAC1-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(Cc1c(F)cccc1Cl)NCC1(C(=O)O)CC1
InChIInChI=1S/C13H13ClFNO3/c14-9-2-1-3-10(15)8(9)6-11(17)16-7-13(4-5-13)12(18)19/h1-3H,4-7H2,(H,16,17)(H,18,19)
InChIKeyJTBNEVBEKYBWMI-UHFFFAOYSA-N
MW285.70 g/mol
LogP2.00
Rot. Bonds5

About 1-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid

1-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 113311909) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is 1-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID113311909
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Name1-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(Cc1c(F)cccc1Cl)NCC1(C(=O)O)CC1
InChIInChI=1S/C13H13ClFNO3/c14-9-2-1-3-10(15)8(9)6-11(17)16-7-13(4-5-13)12(18)19/h1-3H,4-7H2,(H,16,17)(H,18,19)
InChIKeyJTBNEVBEKYBWMI-UHFFFAOYSA-N
XLogP2.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 114758055
2-(2-chloro-6-fluorophenyl)-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 18139443
2-(2-chloro-6-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]acetamide
CID 111484750
1-[[[2-(4-chlorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311997
2-(2-chloro-6-fluorophenyl)-N-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]acetamide
CID 91817773
1-[[[2-(2-chlorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362454
1-[[(2-phenylacetyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449471
2-(2,6-dichlorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide
CID 80711817
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311970
2-(2-chloro-6-fluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]acetamide
CID 121179089
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-oxoacetic acid
CID 2780091
2-(2-chloro-6-fluorophenyl)-N-[(2-methoxy-2-adamantyl)methyl]acetamide
CID 72719733

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 113311909) is 1-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid is O=C(Cc1c(F)cccc1Cl)NCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is JTBNEVBEKYBWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c14-9-2-1-3-10(15)8(9)6-11(17)16-7-13(4-5-13)12(18)19/h1-3H,4-7H2,(H,16,17)(H,18,19).
What are the key properties of 1-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid?
1-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 285.70 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(2-chloro-6-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 113311909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).