[(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate

C28H42FN3O6 — CID 86634914

IUPAC[(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate
SMILESCOCCCOc1cc([C@@H](OC(=O)C(C)C)C(C[C@H](N=[N+]=[N-])[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1F
InChIInChI=1S/C28H42FN3O6/c1-16(2)20(14-23(31-32-30)25-15-21(17(3)4)28(34)37-25)26(38-27(33)18(5)6)19-9-10-22(29)24(13-19)36-12-8-11-35-7/h9-10,13,16-18,20-21,23,25-26H,8,11-12,14-15H2,1-7H3/t20?,21-,23-,25-,26+/m0/s1
InChIKeySPQWMSWHTQKTQR-OAVGNTSTSA-N
MW535.66 g/mol
LogP6.41
Rot. Bonds15

About [(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate

[(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate (PubChem CID 86634914) has the molecular formula C28H42FN3O6 and a molecular weight of 535.66 g/mol. Its IUPAC name is [(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate
PubChem CID86634914
Molecular FormulaC28H42FN3O6
Molecular Weight535.66 g/mol
Exact Mass535.31
IUPAC Name[(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate
SMILESCOCCCOc1cc([C@@H](OC(=O)C(C)C)C(C[C@H](N=[N+]=[N-])[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1F
InChIInChI=1S/C28H42FN3O6/c1-16(2)20(14-23(31-32-30)25-15-21(17(3)4)28(34)37-25)26(38-27(33)18(5)6)19-9-10-22(29)24(13-19)36-12-8-11-35-7/h9-10,13,16-18,20-21,23,25-26H,8,11-12,14-15H2,1-7H3/t20?,21-,23-,25-,26+/m0/s1
InChIKeySPQWMSWHTQKTQR-OAVGNTSTSA-N
XLogP6.41
TPSA119.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.66
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

Analyze [(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate with MolForge

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Related Compounds

5-[1-azido-3-[hydroxy-[3-(3-methoxypropoxy)-4-methylphenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 90710803
(3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one
CID 143053799
[4-azido-1-[3-(3-methoxypropyl)-1-(2-trimethylsilylethoxymethyl)indol-5-yl]-4-(5-oxo-4-propan-2-yloxolan-2-yl)-2-propan-2-ylbutyl] 2-methoxyacetate
CID 86624609
5-[1-azido-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 20725260
(3S,5S)-5-[(1S,3S)-1-azido-3-[[4-(3-hydroxypropoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 142658407
5-[1-azido-3-[hydroxy-[1-(3-methoxypropyl)indol-6-yl]methyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 90688198
[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] methyl carbonate
CID 165366075
O-[(2S,4S)-1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] imidazole-1-carbothioate
CID 59426826
tert-butyl N-[(1S,3R)-3-[[4-fluoro-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 67090189
benzyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate
CID 59426847
(3S,5S)-5-[(1S,3S)-1-amino-3-[4-methoxy-3-(3-methoxypropoxy)benzoyl]-4-methylpentyl]-3-propan-2-yloxolan-2-one
CID 52919455
(2S)-4-azido-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutanal
CID 54509389

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate?
The IUPAC name of [(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate (CID 86634914) is [(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate.
What is the SMILES notation for [(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate?
The canonical SMILES for [(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate is COCCCOc1cc([C@@H](OC(=O)C(C)C)C(C[C@H](N=[N+]=[N-])[C@@H]2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1F.
What is the InChIKey of [(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate?
The InChIKey is SPQWMSWHTQKTQR-OAVGNTSTSA-N. The full InChI is InChI=1S/C28H42FN3O6/c1-16(2)20(14-23(31-32-30)25-15-21(17(3)4)28(34)37-25)26(38-27(33)18(5)6)19-9-10-22(29)24(13-19)36-12-8-11-35-7/h9-10,13,16-18,20-21,23,25-26H,8,11-12,14-15H2,1-7H3/t20?,21-,23-,25-,26+/m0/s1.
What are the key properties of [(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate?
[(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate has a molecular weight of 535.66 g/mol, XLogP of 6.41, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-4-azido-1-[4-fluoro-3-(3-methoxypropoxy)phenyl]-4-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]-2-propan-2-ylbutyl] 2-methylpropanoate is sourced from PubChem (CID 86634914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).