[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone

C13H17FN2O — CID 124576168

IUPAC[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2CCC[C@H]2CN)c1
InChIInChI=1S/C13H17FN2O/c1-9-5-10(7-11(14)6-9)13(17)16-4-2-3-12(16)8-15/h5-7,12H,2-4,8,15H2,1H3/t12-/m0/s1
InChIKeyNPBZVZFIYMCMGN-LBPRGKRZSA-N
MW236.29 g/mol
LogP1.70
Rot. Bonds2

About [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone

[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone (PubChem CID 124576168) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
PubChem CID124576168
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2CCC[C@H]2CN)c1
InChIInChI=1S/C13H17FN2O/c1-9-5-10(7-11(14)6-9)13(17)16-4-2-3-12(16)8-15/h5-7,12H,2-4,8,15H2,1H3/t12-/m0/s1
InChIKeyNPBZVZFIYMCMGN-LBPRGKRZSA-N
XLogP1.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3-fluoro-5-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 115924049
[3-(aminomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone;hydrochloride
CID 119464798
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 63394765
[2-(aminomethyl)piperidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 115736898
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 124517231
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990
2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370453
3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide
CID 142673349
[2-(aminomethyl)pyrrolidin-1-yl]-[3-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]methanone;hydrochloride
CID 119632720
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3,5-dimethoxyphenyl)methanone
CID 119630913
[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 80675864

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone?
The IUPAC name of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone (CID 124576168) is [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone.
What is the SMILES notation for [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone?
The canonical SMILES for [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone is Cc1cc(F)cc(C(=O)N2CCC[C@H]2CN)c1.
What is the InChIKey of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone?
The InChIKey is NPBZVZFIYMCMGN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-9-5-10(7-11(14)6-9)13(17)16-4-2-3-12(16)8-15/h5-7,12H,2-4,8,15H2,1H3/t12-/m0/s1.
What are the key properties of [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone?
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone has a molecular weight of 236.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone is sourced from PubChem (CID 124576168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).