(3S)-N-[(2-ethoxyphenyl)methyl]-3-fluoro-N-methylpyrrolidine-3-carboxamide

C15H21FN2O2 — CID 124588666

IUPAC(3S)-N-[(2-ethoxyphenyl)methyl]-3-fluoro-N-methylpyrrolidine-3-carboxamide
SMILESCCOc1ccccc1CN(C)C(=O)[C@]1(F)CCNC1
InChIInChI=1S/C15H21FN2O2/c1-3-20-13-7-5-4-6-12(13)10-18(2)14(19)15(16)8-9-17-11-15/h4-7,17H,3,8-11H2,1-2H3/t15-/m0/s1
InChIKeyXCJVUJJHINTTHZ-HNNXBMFYSA-N
MW280.34 g/mol
LogP1.75
Rot. Bonds5

About (3S)-N-[(2-ethoxyphenyl)methyl]-3-fluoro-N-methylpyrrolidine-3-carboxamide

(3S)-N-[(2-ethoxyphenyl)methyl]-3-fluoro-N-methylpyrrolidine-3-carboxamide (PubChem CID 124588666) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is (3S)-N-[(2-ethoxyphenyl)methyl]-3-fluoro-N-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2-ethoxyphenyl)methyl]-3-fluoro-N-methylpyrrolidine-3-carboxamide
PubChem CID124588666
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name(3S)-N-[(2-ethoxyphenyl)methyl]-3-fluoro-N-methylpyrrolidine-3-carboxamide
SMILESCCOc1ccccc1CN(C)C(=O)[C@]1(F)CCNC1
InChIInChI=1S/C15H21FN2O2/c1-3-20-13-7-5-4-6-12(13)10-18(2)14(19)15(16)8-9-17-11-15/h4-7,17H,3,8-11H2,1-2H3/t15-/m0/s1
InChIKeyXCJVUJJHINTTHZ-HNNXBMFYSA-N
XLogP1.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-N,3-dimethylpiperidine-3-carboxamide
CID 63131473
1-amino-N-[(2-ethoxyphenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 60963653
1-(aminomethyl)-N-[(2-ethoxyphenyl)methyl]-N-methylcyclopentane-1-carboxamide
CID 81487244
(3S)-3-fluoro-N-[2-(2-fluorophenoxy)ethyl]-N-methylpyrrolidine-3-carboxamide
CID 125146122
1-(aminomethyl)-N-[(2-ethoxyphenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 115452916
N-[(2-ethoxyphenyl)methyl]-N-methyl-4-pyrazol-1-ylpiperidine-4-carboxamide;hydrochloride
CID 120926302
4-ethyl-N-[(2-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 63128870
1-(2-ethoxyphenyl)-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
CID 120898323
2-bromo-N-[(2-ethoxyphenyl)methyl]-N-methylacetamide
CID 63678589
N-ethyl-3-fluoro-N-methylpyrrolidine-3-carboxamide;hydrochloride
CID 130735533
N-[(2-ethoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide
CID 63005308
3-ethyl-N-[(2-methoxyphenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 63131997

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-ethoxyphenyl)methyl]-3-fluoro-N-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2-ethoxyphenyl)methyl]-3-fluoro-N-methylpyrrolidine-3-carboxamide (CID 124588666) is (3S)-N-[(2-ethoxyphenyl)methyl]-3-fluoro-N-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2-ethoxyphenyl)methyl]-3-fluoro-N-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2-ethoxyphenyl)methyl]-3-fluoro-N-methylpyrrolidine-3-carboxamide is CCOc1ccccc1CN(C)C(=O)[C@]1(F)CCNC1.
What is the InChIKey of (3S)-N-[(2-ethoxyphenyl)methyl]-3-fluoro-N-methylpyrrolidine-3-carboxamide?
The InChIKey is XCJVUJJHINTTHZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-3-20-13-7-5-4-6-12(13)10-18(2)14(19)15(16)8-9-17-11-15/h4-7,17H,3,8-11H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-N-[(2-ethoxyphenyl)methyl]-3-fluoro-N-methylpyrrolidine-3-carboxamide?
(3S)-N-[(2-ethoxyphenyl)methyl]-3-fluoro-N-methylpyrrolidine-3-carboxamide has a molecular weight of 280.34 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-ethoxyphenyl)methyl]-3-fluoro-N-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 124588666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).