cis-(1R,3S)-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C18H22FNO4 — CID 122065602

IUPACcis-(1R,3S)-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FNO4/c1-18(2)14(15(18)17(22)23)16(21)20-9-7-13(8-10-20)24-12-5-3-11(19)4-6-12/h3-6,13-15H,7-10H2,1-2H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyMHAWTVAHJJLFMV-CABCVRRESA-N
MW335.38 g/mol
LogP2.55
Rot. Bonds4

About cis-(1R,3S)-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122065602) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is cis-(1R,3S)-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122065602
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Namecis-(1R,3S)-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C18H22FNO4/c1-18(2)14(15(18)17(22)23)16(21)20-9-7-13(8-10-20)24-12-5-3-11(19)4-6-12/h3-6,13-15H,7-10H2,1-2H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyMHAWTVAHJJLFMV-CABCVRRESA-N
XLogP2.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-2-[4-(4-fluorophenoxy)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125119735
[(1R,2S)-2-aminocyclopentyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
CID 124699020
[(1R,3R)-3-aminocyclopentyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
CID 124699739
(3-aminocyclopentyl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119758474
[(1S,2S,3R,4S)-3-amino-2-bicyclo[2.2.1]heptanyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
CID 124698479
(1-aminocyclohexyl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone;hydrochloride
CID 119308982
(2R)-2-amino-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 67530037
(2-aminophenyl)-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
CID 119945105
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-methylbutan-1-one
CID 110396913
[4-(4-fluorophenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396932
[4-(4-fluorophenoxy)piperidin-1-yl]-piperidin-3-ylmethanone
CID 119308981
3-amino-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenylpropan-1-one
CID 119950821

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122065602) is cis-(1R,3S)-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)N1CCC(Oc2ccc(F)cc2)CC1.
What is the InChIKey of cis-(1R,3S)-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is MHAWTVAHJJLFMV-CABCVRRESA-N. The full InChI is InChI=1S/C18H22FNO4/c1-18(2)14(15(18)17(22)23)16(21)20-9-7-13(8-10-20)24-12-5-3-11(19)4-6-12/h3-6,13-15H,7-10H2,1-2H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).