(2R)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-(fluoromethyl)pyrrolidine

C15H20F2N4O — CID 71066531

IUPAC(2R)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-(fluoromethyl)pyrrolidine
SMILESCO[C@H](c1ccc(N2CCC[C@@H]2CF)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C15H20F2N4O/c1-22-15(14(10-17)19-20-18)11-4-6-12(7-5-11)21-8-2-3-13(21)9-16/h4-7,13-15H,2-3,8-10H2,1H3/t13-,14-,15-/m1/s1
InChIKeyUUPSSQYLNJXVOQ-RBSFLKMASA-N
MW310.35 g/mol
LogP3.96
Rot. Bonds7

About (2R)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-(fluoromethyl)pyrrolidine

(2R)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-(fluoromethyl)pyrrolidine (PubChem CID 71066531) has the molecular formula C15H20F2N4O and a molecular weight of 310.35 g/mol. Its IUPAC name is (2R)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-(fluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(2R)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-(fluoromethyl)pyrrolidine
PubChem CID71066531
Molecular FormulaC15H20F2N4O
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name(2R)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-(fluoromethyl)pyrrolidine
SMILESCO[C@H](c1ccc(N2CCC[C@@H]2CF)cc1)[C@@H](CF)N=[N+]=[N-]
InChIInChI=1S/C15H20F2N4O/c1-22-15(14(10-17)19-20-18)11-4-6-12(7-5-11)21-8-2-3-13(21)9-16/h4-7,13-15H,2-3,8-10H2,1H3/t13-,14-,15-/m1/s1
InChIKeyUUPSSQYLNJXVOQ-RBSFLKMASA-N
XLogP3.96
TPSA61.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(fluoromethyl)-1-[4-(1-methoxyethyl)phenyl]pyrrolidine
CID 145467315
4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-1,4-thiazinane 1,1-dioxide
CID 59154959
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-methylsulfanylbenzene
CID 59154836
5-[4-[(1R)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-methylpyridine
CID 134395651
1-[[(Z)-2-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]but-2-enylidene]amino]ethanamine
CID 71066626
(1S)-1-[4-(2-ethylpyrrolidin-1-yl)phenyl]propan-1-amine
CID 114066064
2-[1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]acetic acid
CID 117028588
4-(2-ethylpyrrolidin-1-yl)aniline
CID 60973731
2-ethyl-1-(4-methylphenyl)piperidine
CID 90712958
(1S)-1-[4-(2-ethylpiperidin-1-yl)phenyl]propan-1-amine
CID 114066011
3-[1-[4-(1-hydroxyethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 62467233
5-[(2S)-2-(fluoromethyl)pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 129487722

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-(fluoromethyl)pyrrolidine?
The IUPAC name of (2R)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-(fluoromethyl)pyrrolidine (CID 71066531) is (2R)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-(fluoromethyl)pyrrolidine.
What is the SMILES notation for (2R)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-(fluoromethyl)pyrrolidine?
The canonical SMILES for (2R)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-(fluoromethyl)pyrrolidine is CO[C@H](c1ccc(N2CCC[C@@H]2CF)cc1)[C@@H](CF)N=[N+]=[N-].
What is the InChIKey of (2R)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-(fluoromethyl)pyrrolidine?
The InChIKey is UUPSSQYLNJXVOQ-RBSFLKMASA-N. The full InChI is InChI=1S/C15H20F2N4O/c1-22-15(14(10-17)19-20-18)11-4-6-12(7-5-11)21-8-2-3-13(21)9-16/h4-7,13-15H,2-3,8-10H2,1H3/t13-,14-,15-/m1/s1.
What are the key properties of (2R)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-(fluoromethyl)pyrrolidine?
(2R)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-(fluoromethyl)pyrrolidine has a molecular weight of 310.35 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-2-(fluoromethyl)pyrrolidine is sourced from PubChem (CID 71066531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).