(2S,3R)-2-[(1S,2R,3R)-4-azido-1,2,3-tris(phenylmethoxy)butyl]-3-(3-chloropropyl)oxirane

C30H34ClN3O4 — CID 10697617

IUPAC(2S,3R)-2-[(1S,2R,3R)-4-azido-1,2,3-tris(phenylmethoxy)butyl]-3-(3-chloropropyl)oxirane
SMILES[N-]=[N+]=NC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]1O[C@@H]1CCCCl
InChIInChI=1S/C30H34ClN3O4/c31-18-10-17-26-29(38-26)30(37-22-25-15-8-3-9-16-25)28(36-21-24-13-6-2-7-14-24)27(19-33-34-32)35-20-23-11-4-1-5-12-23/h1-9,11-16,26-30H,10,17-22H2/t26-,27-,28-,29+,30+/m1/s1
InChIKeyZZBBZVGXJFEHEP-LBEKWILNSA-N
MW536.07 g/mol
LogP6.84
Rot. Bonds17

About (2S,3R)-2-[(1S,2R,3R)-4-azido-1,2,3-tris(phenylmethoxy)butyl]-3-(3-chloropropyl)oxirane

(2S,3R)-2-[(1S,2R,3R)-4-azido-1,2,3-tris(phenylmethoxy)butyl]-3-(3-chloropropyl)oxirane (PubChem CID 10697617) has the molecular formula C30H34ClN3O4 and a molecular weight of 536.07 g/mol. Its IUPAC name is (2S,3R)-2-[(1S,2R,3R)-4-azido-1,2,3-tris(phenylmethoxy)butyl]-3-(3-chloropropyl)oxirane.

Molecular Properties

Compound Name(2S,3R)-2-[(1S,2R,3R)-4-azido-1,2,3-tris(phenylmethoxy)butyl]-3-(3-chloropropyl)oxirane
PubChem CID10697617
Molecular FormulaC30H34ClN3O4
Molecular Weight536.07 g/mol
Exact Mass535.22
IUPAC Name(2S,3R)-2-[(1S,2R,3R)-4-azido-1,2,3-tris(phenylmethoxy)butyl]-3-(3-chloropropyl)oxirane
SMILES[N-]=[N+]=NC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]1O[C@@H]1CCCCl
InChIInChI=1S/C30H34ClN3O4/c31-18-10-17-26-29(38-26)30(37-22-25-15-8-3-9-16-25)28(36-21-24-13-6-2-7-14-24)27(19-33-34-32)35-20-23-11-4-1-5-12-23/h1-9,11-16,26-30H,10,17-22H2/t26-,27-,28-,29+,30+/m1/s1
InChIKeyZZBBZVGXJFEHEP-LBEKWILNSA-N
XLogP6.84
TPSA88.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.07
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

(2R,3S,4R)-5-azido-2,3,4-tris(phenylmethoxy)pentanal
CID 18654073
1,6-diazido-3,4-bis(phenylmethoxy)hexane-2,5-diol
CID 59824366
(E,4R,5S,6R)-7-azido-4,5,6-tris(phenylmethoxy)hept-2-en-1-ol
CID 101068685
1-[[(1R)-2-azido-1-phenylethoxy]methyl]-4-(2-phenylethyl)benzene
CID 122533474
1-[[2-azido-1-(4-chlorophenyl)ethoxy]methyl]-4-(2-phenylethyl)benzene
CID 122533467
3-azido-2-phenylmethoxypropanal
CID 130004617
(2S,3R)-1-azido-3-phenylmethoxypent-4-en-2-ol;[(2S,3R)-1-azido-2-phenylmethoxypent-4-en-3-yl]oxymethylbenzene;bromomethylbenzene
CID 159201946
methyl (2S,3S)-3-[(1R,2S,3R)-4-hydroxy-1,2,3-tris(phenylmethoxy)butyl]oxirane-2-carboxylate
CID 10505291
1-[(2-azido-1-phenylethoxy)methyl]-4-tert-butylbenzene
CID 122470315
[(2S,3R,4R,5R)-5-[(1R)-2-azido-1-phenylmethoxyethyl]-2-methoxy-4-phenylmethoxyoxolan-3-yl]oxy-trimethylsilane
CID 71482339
[6-(3-azidopropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 22498114
methyl (2R,3R,4R)-3-amino-5-azido-2-[benzyl(methyl)amino]-4-phenylmethoxypentanoate
CID 62706272

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(1S,2R,3R)-4-azido-1,2,3-tris(phenylmethoxy)butyl]-3-(3-chloropropyl)oxirane?
The IUPAC name of (2S,3R)-2-[(1S,2R,3R)-4-azido-1,2,3-tris(phenylmethoxy)butyl]-3-(3-chloropropyl)oxirane (CID 10697617) is (2S,3R)-2-[(1S,2R,3R)-4-azido-1,2,3-tris(phenylmethoxy)butyl]-3-(3-chloropropyl)oxirane.
What is the SMILES notation for (2S,3R)-2-[(1S,2R,3R)-4-azido-1,2,3-tris(phenylmethoxy)butyl]-3-(3-chloropropyl)oxirane?
The canonical SMILES for (2S,3R)-2-[(1S,2R,3R)-4-azido-1,2,3-tris(phenylmethoxy)butyl]-3-(3-chloropropyl)oxirane is [N-]=[N+]=NC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H]1O[C@@H]1CCCCl.
What is the InChIKey of (2S,3R)-2-[(1S,2R,3R)-4-azido-1,2,3-tris(phenylmethoxy)butyl]-3-(3-chloropropyl)oxirane?
The InChIKey is ZZBBZVGXJFEHEP-LBEKWILNSA-N. The full InChI is InChI=1S/C30H34ClN3O4/c31-18-10-17-26-29(38-26)30(37-22-25-15-8-3-9-16-25)28(36-21-24-13-6-2-7-14-24)27(19-33-34-32)35-20-23-11-4-1-5-12-23/h1-9,11-16,26-30H,10,17-22H2/t26-,27-,28-,29+,30+/m1/s1.
What are the key properties of (2S,3R)-2-[(1S,2R,3R)-4-azido-1,2,3-tris(phenylmethoxy)butyl]-3-(3-chloropropyl)oxirane?
(2S,3R)-2-[(1S,2R,3R)-4-azido-1,2,3-tris(phenylmethoxy)butyl]-3-(3-chloropropyl)oxirane has a molecular weight of 536.07 g/mol, XLogP of 6.84, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(1S,2R,3R)-4-azido-1,2,3-tris(phenylmethoxy)butyl]-3-(3-chloropropyl)oxirane is sourced from PubChem (CID 10697617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).