(3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine

C13H17FN2O2S — CID 95981229

IUPAC(3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine
SMILESCSC[C@H]1CCN(Cc2c(F)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17FN2O2S/c1-19-9-10-5-6-15(7-10)8-11-12(14)3-2-4-13(11)16(17)18/h2-4,10H,5-9H2,1H3/t10-/m0/s1
InChIKeyDSBSNKCHNLBVLW-JTQLQIEISA-N
MW284.36 g/mol
LogP2.92
Rot. Bonds5

About (3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine

(3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine (PubChem CID 95981229) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is (3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine.

Molecular Properties

Compound Name(3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine
PubChem CID95981229
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC Name(3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine
SMILESCSC[C@H]1CCN(Cc2c(F)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17FN2O2S/c1-19-9-10-5-6-15(7-10)8-11-12(14)3-2-4-13(11)16(17)18/h2-4,10H,5-9H2,1H3/t10-/m0/s1
InChIKeyDSBSNKCHNLBVLW-JTQLQIEISA-N
XLogP2.92
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(2-fluoro-6-nitrophenyl)methyl]piperidin-4-yl]ethanol
CID 111114038
1-[(2-fluoro-6-nitrophenyl)methyl]-3-(phenoxymethyl)piperidine
CID 86972286
[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62069119
1-[(2-chloro-6-nitrophenyl)methyl]-4-methylpiperidin-3-ol
CID 104953057
2-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 107348429
2-[(3-ethylpyrrolidin-1-yl)methyl]-6-nitroaniline
CID 107351544
(3S)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120836422
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746594
1-[1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120838596
3-ethoxy-7-[(2-fluoro-6-nitrophenyl)methyl]-7-azaspiro[3.5]nonan-1-ol
CID 111457115
N-methyl-2-nitro-6-[(3-propylpyrrolidin-1-yl)methyl]aniline
CID 107351546

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine?
The IUPAC name of (3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine (CID 95981229) is (3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine.
What is the SMILES notation for (3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine?
The canonical SMILES for (3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine is CSC[C@H]1CCN(Cc2c(F)cccc2[N+](=O)[O-])C1.
What is the InChIKey of (3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine?
The InChIKey is DSBSNKCHNLBVLW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-19-9-10-5-6-15(7-10)8-11-12(14)3-2-4-13(11)16(17)18/h2-4,10H,5-9H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine?
(3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine has a molecular weight of 284.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-fluoro-6-nitrophenyl)methyl]-3-(methylsulfanylmethyl)pyrrolidine is sourced from PubChem (CID 95981229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).