cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H18FNO4 — CID 122066120

IUPACcis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ccc(F)cc1CNC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C15H18FNO4/c1-15(2)11(12(15)14(19)20)13(18)17-7-8-6-9(16)4-5-10(8)21-3/h4-6,11-12H,7H2,1-3H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1
InChIKeyYQJQXBOMPBSADI-NWDGAFQWSA-N
MW295.31 g/mol
LogP1.81
Rot. Bonds5

About cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066120) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066120
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Namecis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ccc(F)cc1CNC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C15H18FNO4/c1-15(2)11(12(15)14(19)20)13(18)17-7-8-6-9(16)4-5-10(8)21-3/h4-6,11-12H,7H2,1-3H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1
InChIKeyYQJQXBOMPBSADI-NWDGAFQWSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389102
2-amino-N-[(5-fluoro-2-methoxyphenyl)methyl]acetamide
CID 82126824
1-amino-N-[(5-fluoro-2-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 115189779
cis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389193
3-[[2-(methoxymethyl)phenyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837104
3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114331312
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-oxopropanamide
CID 115175593
4-[(5-fluoro-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 94691306
N-[(5-fluoro-2-methoxyphenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 110780208
2,2,2-trifluoro-N-[(5-fluoro-2-methoxyphenyl)methyl]acetamide
CID 115190235
1-(aminomethyl)-N-[(5-fluoro-2-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 115182668
1-cyclopentyl-3-[(5-fluoro-2-methoxyphenyl)methyl]urea
CID 110774857

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066120) is cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COc1ccc(F)cc1CNC(=O)[C@@H]1[C@H](C(=O)O)C1(C)C.
What is the InChIKey of cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is YQJQXBOMPBSADI-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-15(2)11(12(15)14(19)20)13(18)17-7-8-6-9(16)4-5-10(8)21-3/h4-6,11-12H,7H2,1-3H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 295.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).