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

C12H15FN2O2 — CID 125447813

IUPAC[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-5-hydroxyphenyl)methanone
SMILESNC[C@@H]1CCN(C(=O)c2cc(O)ccc2F)C1
InChIInChI=1S/C12H15FN2O2/c13-11-2-1-9(16)5-10(11)12(17)15-4-3-8(6-14)7-15/h1-2,5,8,16H,3-4,6-7,14H2/t8-/m0/s1
InChIKeyAVOUWJPJXOVPGJ-QMMMGPOBSA-N
MW238.26 g/mol
LogP0.95
Rot. Bonds2

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

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-5-hydroxyphenyl)methanone (PubChem CID 125447813) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-5-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-5-hydroxyphenyl)methanone
PubChem CID125447813
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-5-hydroxyphenyl)methanone
SMILESNC[C@@H]1CCN(C(=O)c2cc(O)ccc2F)C1
InChIInChI=1S/C12H15FN2O2/c13-11-2-1-9(16)5-10(11)12(17)15-4-3-8(6-14)7-15/h1-2,5,8,16H,3-4,6-7,14H2/t8-/m0/s1
InChIKeyAVOUWJPJXOVPGJ-QMMMGPOBSA-N
XLogP0.95
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119484302
[3-(aminomethyl)pyrrolidin-1-yl]-(2,5-dichlorophenyl)methanone
CID 55030511
[3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 113265524
[3-(aminomethyl)piperidin-1-yl]-(5-bromo-2-fluorophenyl)methanone;hydrochloride
CID 119464932
(3-aminopyrrolidin-1-yl)-(2-fluoro-4-hydroxyphenyl)methanone
CID 103840749
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-chlorophenyl)-2-fluorophenyl]methanone;hydrochloride
CID 119486781
[3-(aminomethyl)pyrrolidin-1-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 62063385
[3-(aminomethyl)piperidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119464843
(5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396090
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82878692
[3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone
CID 80667046
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
CID 81264813

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-5-hydroxyphenyl)methanone?
The IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-5-hydroxyphenyl)methanone (CID 125447813) is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-5-hydroxyphenyl)methanone.
What is the SMILES notation for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-5-hydroxyphenyl)methanone?
The canonical SMILES for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-5-hydroxyphenyl)methanone is NC[C@@H]1CCN(C(=O)c2cc(O)ccc2F)C1.
What is the InChIKey of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-5-hydroxyphenyl)methanone?
The InChIKey is AVOUWJPJXOVPGJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15FN2O2/c13-11-2-1-9(16)5-10(11)12(17)15-4-3-8(6-14)7-15/h1-2,5,8,16H,3-4,6-7,14H2/t8-/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-5-hydroxyphenyl)methanone?
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-5-hydroxyphenyl)methanone has a molecular weight of 238.26 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-5-hydroxyphenyl)methanone is sourced from PubChem (CID 125447813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).