(2S)-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-imino-2-methoxybutan-1-amine

C15H22FN5O2 — CID 89243395

IUPAC(2S)-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-imino-2-methoxybutan-1-amine
SMILES[H]/N=C(\C[C@@H](CN)OC)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C15H22FN5O2/c1-22-12(9-17)7-13(18)10-3-5-11(6-4-10)15(23-2)14(8-16)20-21-19/h3-6,12,14-15,18H,7-9,17H2,1-2H3/b18-13+/t12-,14+,15+/m0/s1
InChIKeyUPILPBKUVFSLKX-SXLSGFKASA-N
MW323.37 g/mol
LogP2.75
Rot. Bonds10

About (2S)-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-imino-2-methoxybutan-1-amine

(2S)-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-imino-2-methoxybutan-1-amine (PubChem CID 89243395) has the molecular formula C15H22FN5O2 and a molecular weight of 323.37 g/mol. Its IUPAC name is (2S)-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-imino-2-methoxybutan-1-amine.

Molecular Properties

Compound Name(2S)-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-imino-2-methoxybutan-1-amine
PubChem CID89243395
Molecular FormulaC15H22FN5O2
Molecular Weight323.37 g/mol
Exact Mass323.18
IUPAC Name(2S)-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-imino-2-methoxybutan-1-amine
SMILES[H]/N=C(\C[C@@H](CN)OC)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1
InChIInChI=1S/C15H22FN5O2/c1-22-12(9-17)7-13(18)10-3-5-11(6-4-10)15(23-2)14(8-16)20-21-19/h3-6,12,14-15,18H,7-9,17H2,1-2H3/b18-13+/t12-,14+,15+/m0/s1
InChIKeyUPILPBKUVFSLKX-SXLSGFKASA-N
XLogP2.75
TPSA117.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-imino-2-methoxybutan-1-amine?
The IUPAC name of (2S)-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-imino-2-methoxybutan-1-amine (CID 89243395) is (2S)-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-imino-2-methoxybutan-1-amine.
What is the SMILES notation for (2S)-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-imino-2-methoxybutan-1-amine?
The canonical SMILES for (2S)-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-imino-2-methoxybutan-1-amine is [H]/N=C(\C[C@@H](CN)OC)c1ccc([C@@H](OC)[C@@H](CF)N=[N+]=[N-])cc1.
What is the InChIKey of (2S)-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-imino-2-methoxybutan-1-amine?
The InChIKey is UPILPBKUVFSLKX-SXLSGFKASA-N. The full InChI is InChI=1S/C15H22FN5O2/c1-22-12(9-17)7-13(18)10-3-5-11(6-4-10)15(23-2)14(8-16)20-21-19/h3-6,12,14-15,18H,7-9,17H2,1-2H3/b18-13+/t12-,14+,15+/m0/s1.
What are the key properties of (2S)-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-imino-2-methoxybutan-1-amine?
(2S)-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-imino-2-methoxybutan-1-amine has a molecular weight of 323.37 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]phenyl]-4-imino-2-methoxybutan-1-amine is sourced from PubChem (CID 89243395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).