(3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-chlorohexanoic acid

C12H24ClN3O3Si — CID 102076473

IUPAC(3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-chlorohexanoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CCl)C[C@H](CC(=O)O)N=[N+]=[N-]
InChIInChI=1S/C12H24ClN3O3Si/c1-12(2,3)20(4,5)19-10(8-13)6-9(15-16-14)7-11(17)18/h9-10H,6-8H2,1-5H3,(H,17,18)/t9-,10-/m1/s1
InChIKeyMPNNOWMOVDINDQ-NXEZZACHSA-N
MW321.88 g/mol
LogP4.16
Rot. Bonds8

About (3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-chlorohexanoic acid

(3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-chlorohexanoic acid (PubChem CID 102076473) has the molecular formula C12H24ClN3O3Si and a molecular weight of 321.88 g/mol. Its IUPAC name is (3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-chlorohexanoic acid.

Molecular Properties

Compound Name(3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-chlorohexanoic acid
PubChem CID102076473
Molecular FormulaC12H24ClN3O3Si
Molecular Weight321.88 g/mol
Exact Mass321.13
IUPAC Name(3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-chlorohexanoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@@H](CCl)C[C@H](CC(=O)O)N=[N+]=[N-]
InChIInChI=1S/C12H24ClN3O3Si/c1-12(2,3)20(4,5)19-10(8-13)6-9(15-16-14)7-11(17)18/h9-10H,6-8H2,1-5H3,(H,17,18)/t9-,10-/m1/s1
InChIKeyMPNNOWMOVDINDQ-NXEZZACHSA-N
XLogP4.16
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.88
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-chlorohexanoic acid with MolForge

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Related Compounds

3-azidopentanedioic acid
CID 150148119
(2S)-3-azido-2-[tert-butyl(dimethyl)silyl]oxypropan-1-ol
CID 71369485
3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-5-[(2-methylpropan-2-yl)oxy]pentanoic acid
CID 123308582
3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoic acid
CID 14110577
4-[tert-butyl(dimethyl)silyl]oxyheptane-2,6-dione
CID 123783100
(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylhexanoic acid
CID 59132379
methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-diazo-3-oxoheptanoate
CID 102095887
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-(3-methylbutoxy)-5-oxopentanoic acid
CID 102169255
3-[tert-butyl(dimethyl)silyl]oxy-2-diazobutanoic acid
CID 57177157
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxohexanoic acid
CID 101339445
methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate
CID 74025798
tert-butyl-(1-chloro-3-propan-2-yloxypropan-2-yl)oxy-dimethylsilane
CID 123652113

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-chlorohexanoic acid?
The IUPAC name of (3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-chlorohexanoic acid (CID 102076473) is (3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-chlorohexanoic acid.
What is the SMILES notation for (3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-chlorohexanoic acid?
The canonical SMILES for (3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-chlorohexanoic acid is CC(C)(C)[Si](C)(C)O[C@@H](CCl)C[C@H](CC(=O)O)N=[N+]=[N-].
What is the InChIKey of (3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-chlorohexanoic acid?
The InChIKey is MPNNOWMOVDINDQ-NXEZZACHSA-N. The full InChI is InChI=1S/C12H24ClN3O3Si/c1-12(2,3)20(4,5)19-10(8-13)6-9(15-16-14)7-11(17)18/h9-10H,6-8H2,1-5H3,(H,17,18)/t9-,10-/m1/s1.
What are the key properties of (3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-chlorohexanoic acid?
(3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-chlorohexanoic acid has a molecular weight of 321.88 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-6-chlorohexanoic acid is sourced from PubChem (CID 102076473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).