2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid

C18H25FN2O3 — CID 72934013

IUPAC2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid
SMILESCOc1cc(F)ccc1C(C(=O)O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C18H25FN2O3/c1-24-16-12-13(19)4-5-15(16)17(18(22)23)21-10-6-14(7-11-21)20-8-2-3-9-20/h4-5,12,14,17H,2-3,6-11H2,1H3,(H,22,23)
InChIKeyHYZASNMCUBQWAA-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.52
Rot. Bonds5

About 2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid

2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid (PubChem CID 72934013) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid
PubChem CID72934013
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid
SMILESCOc1cc(F)ccc1C(C(=O)O)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C18H25FN2O3/c1-24-16-12-13(19)4-5-15(16)17(18(22)23)21-10-6-14(7-11-21)20-8-2-3-9-20/h4-5,12,14,17H,2-3,6-11H2,1H3,(H,22,23)
InChIKeyHYZASNMCUBQWAA-UHFFFAOYSA-N
XLogP2.52
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid
CID 97200141
2-(4-fluoro-2-methoxyphenyl)-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]acetic acid
CID 72940551
(2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid
CID 93464327
2-(5-fluoro-2-methoxyphenyl)-2-(4-pyrimidin-2-yloxypiperidin-1-yl)acetic acid
CID 46993219
2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 43803535
2-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)acetic acid
CID 84747093
(2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
CID 97201464
(2S)-2-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxy-3-methylphenyl)acetic acid
CID 97203112
1-[(2,4-difluorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 5027828
N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 78899528
(2S)-2-(3-fluoro-4-methoxyphenyl)-2-[4-(piperidine-1-carbonyl)piperidin-1-yl]acetic acid
CID 97198289
methyl 2-(2,4-difluorophenyl)-2-piperidin-1-ylacetate
CID 116860455

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid?
The IUPAC name of 2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid (CID 72934013) is 2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid.
What is the SMILES notation for 2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid?
The canonical SMILES for 2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid is COc1cc(F)ccc1C(C(=O)O)N1CCC(N2CCCC2)CC1.
What is the InChIKey of 2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid?
The InChIKey is HYZASNMCUBQWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-24-16-12-13(19)4-5-15(16)17(18(22)23)21-10-6-14(7-11-21)20-8-2-3-9-20/h4-5,12,14,17H,2-3,6-11H2,1H3,(H,22,23).
What are the key properties of 2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid?
2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid has a molecular weight of 336.41 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methoxyphenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetic acid is sourced from PubChem (CID 72934013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).