[(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone

C15H21FN2O2 — CID 142469644

IUPAC[(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
SMILESCC[C@@H]1CN(C(=O)c2ccc(OC)cc2F)C[C@@H]1CN
InChIInChI=1S/C15H21FN2O2/c1-3-10-8-18(9-11(10)7-17)15(19)13-5-4-12(20-2)6-14(13)16/h4-6,10-11H,3,7-9,17H2,1-2H3/t10-,11+/m1/s1
InChIKeyBKZWWSAZNXPEMB-MNOVXSKESA-N
MW280.34 g/mol
LogP1.89
Rot. Bonds4

About [(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone

[(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone (PubChem CID 142469644) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is [(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
PubChem CID142469644
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name[(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
SMILESCC[C@@H]1CN(C(=O)c2ccc(OC)cc2F)C[C@@H]1CN
InChIInChI=1S/C15H21FN2O2/c1-3-10-8-18(9-11(10)7-17)15(19)13-5-4-12(20-2)6-14(13)16/h4-6,10-11H,3,7-9,17H2,1-2H3/t10-,11+/m1/s1
InChIKeyBKZWWSAZNXPEMB-MNOVXSKESA-N
XLogP1.89
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 113265524
(4-amino-3-methylpiperidin-1-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 103807097
(3-amino-3-ethylazetidin-1-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 102885380
[3-(2-aminoethyl)piperidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 102884020
azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844
(3-amino-3-propylazetidin-1-yl)-(2-fluoro-4-methoxyphenyl)methanone
CID 102885381
tert-butyl (2R,6R)-4-(2-fluoro-4-methoxybenzoyl)-2,6-dimethylpiperazine-1-carboxylate
CID 156743224
2-[[(4R)-1-(2-fluoro-4-methoxybenzoyl)-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 128971355
(3S,4S)-1-(2-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950371
(2-fluoro-4-methoxyphenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 102883842
[2-(aminomethyl)cyclohexyl]-(2-fluoro-4-methoxyphenyl)methanone
CID 103397138
[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 102885409

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone (CID 142469644) is [(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone is CC[C@@H]1CN(C(=O)c2ccc(OC)cc2F)C[C@@H]1CN.
What is the InChIKey of [(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone?
The InChIKey is BKZWWSAZNXPEMB-MNOVXSKESA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-3-10-8-18(9-11(10)7-17)15(19)13-5-4-12(20-2)6-14(13)16/h4-6,10-11H,3,7-9,17H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of [(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone?
[(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone has a molecular weight of 280.34 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(aminomethyl)-4-ethylpyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 142469644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).