[3-(cyclopropylmethoxymethyl)-4-fluorophenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C18H25FN2O2 — CID 125420043

IUPAC[3-(cyclopropylmethoxymethyl)-4-fluorophenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2ccc(F)c(COCC3CC3)c2)C1
InChIInChI=1S/C18H25FN2O2/c1-20-9-14-6-7-21(10-14)18(22)15-4-5-17(19)16(8-15)12-23-11-13-2-3-13/h4-5,8,13-14,20H,2-3,6-7,9-12H2,1H3/t14-/m0/s1
InChIKeyJXIUAUUIJSFJPM-AWEZNQCLSA-N
MW320.41 g/mol
LogP2.43
Rot. Bonds7

About [3-(cyclopropylmethoxymethyl)-4-fluorophenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

[3-(cyclopropylmethoxymethyl)-4-fluorophenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 125420043) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is [3-(cyclopropylmethoxymethyl)-4-fluorophenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(cyclopropylmethoxymethyl)-4-fluorophenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID125420043
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name[3-(cyclopropylmethoxymethyl)-4-fluorophenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@@H]1CCN(C(=O)c2ccc(F)c(COCC3CC3)c2)C1
InChIInChI=1S/C18H25FN2O2/c1-20-9-14-6-7-21(10-14)18(22)15-4-5-17(19)16(8-15)12-23-11-13-2-3-13/h4-5,8,13-14,20H,2-3,6-7,9-12H2,1H3/t14-/m0/s1
InChIKeyJXIUAUUIJSFJPM-AWEZNQCLSA-N
XLogP2.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(cyclopropylmethoxymethyl)-4-fluorophenyl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124575236
[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124686378
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042
[(3R)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone
CID 119410772
[(3R)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(2-methoxyethoxymethyl)phenyl]methanone;hydrochloride
CID 119410771
[4-fluoro-3-(trifluoromethyl)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119546114
[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-[3-(cyclopropylmethoxymethyl)-4-fluorophenyl]methanone
CID 124692445
(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168665
[3-(methylaminomethyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 119538624
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124592579
N-[2-fluoro-5-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 119544105
(3-fluoro-5-methylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538422

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethoxymethyl)-4-fluorophenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(cyclopropylmethoxymethyl)-4-fluorophenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 125420043) is [3-(cyclopropylmethoxymethyl)-4-fluorophenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(cyclopropylmethoxymethyl)-4-fluorophenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(cyclopropylmethoxymethyl)-4-fluorophenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNC[C@@H]1CCN(C(=O)c2ccc(F)c(COCC3CC3)c2)C1.
What is the InChIKey of [3-(cyclopropylmethoxymethyl)-4-fluorophenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is JXIUAUUIJSFJPM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-20-9-14-6-7-21(10-14)18(22)15-4-5-17(19)16(8-15)12-23-11-13-2-3-13/h4-5,8,13-14,20H,2-3,6-7,9-12H2,1H3/t14-/m0/s1.
What are the key properties of [3-(cyclopropylmethoxymethyl)-4-fluorophenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[3-(cyclopropylmethoxymethyl)-4-fluorophenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 320.41 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethoxymethyl)-4-fluorophenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 125420043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).