(2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine

C18H27FN2O — CID 99951624

IUPAC(2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine
SMILESCOc1ccc(CN2CCCC[C@H]2CN2CCCC2)cc1F
InChIInChI=1S/C18H27FN2O/c1-22-18-8-7-15(12-17(18)19)13-21-11-3-2-6-16(21)14-20-9-4-5-10-20/h7-8,12,16H,2-6,9-11,13-14H2,1H3/t16-/m0/s1
InChIKeyQHWLSRDUOMJZQA-INIZCTEOSA-N
MW306.42 g/mol
LogP3.28
Rot. Bonds5

About (2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine

(2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine (PubChem CID 99951624) has the molecular formula C18H27FN2O and a molecular weight of 306.42 g/mol. Its IUPAC name is (2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine.

Molecular Properties

Compound Name(2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine
PubChem CID99951624
Molecular FormulaC18H27FN2O
Molecular Weight306.42 g/mol
Exact Mass306.21
IUPAC Name(2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine
SMILESCOc1ccc(CN2CCCC[C@H]2CN2CCCC2)cc1F
InChIInChI=1S/C18H27FN2O/c1-22-18-8-7-15(12-17(18)19)13-21-11-3-2-6-16(21)14-20-9-4-5-10-20/h7-8,12,16H,2-6,9-11,13-14H2,1H3/t16-/m0/s1
InChIKeyQHWLSRDUOMJZQA-INIZCTEOSA-N
XLogP3.28
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-2-yl]methyl]ethanamine
CID 62580393
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 54986057
4-[[(2S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-2-yl]methyl]morpholine
CID 97158896
2-(3-bromopropyl)-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 80691067
[1-[(4-fluoro-3-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 74233978
N-ethyl-1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-2-yl]ethanamine
CID 63855213
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane
CID 116638601
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-piperidin-1-ylpropyl)piperazine
CID 71886708
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845792
(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 97314808

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine?
The IUPAC name of (2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine (CID 99951624) is (2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine.
What is the SMILES notation for (2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine?
The canonical SMILES for (2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine is COc1ccc(CN2CCCC[C@H]2CN2CCCC2)cc1F.
What is the InChIKey of (2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine?
The InChIKey is QHWLSRDUOMJZQA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27FN2O/c1-22-18-8-7-15(12-17(18)19)13-21-11-3-2-6-16(21)14-20-9-4-5-10-20/h7-8,12,16H,2-6,9-11,13-14H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine?
(2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine has a molecular weight of 306.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine is sourced from PubChem (CID 99951624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).