2,2-dimethylhexan-3-yl (3S,4R)-3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

C19H38N4O3Si — CID 175821071

IUPAC2,2-dimethylhexan-3-yl (3S,4R)-3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCCCC(OC(=O)N1C[C@H](N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C)C1)C(C)(C)C
InChIInChI=1S/C19H38N4O3Si/c1-10-11-16(18(2,3)4)25-17(24)23-12-14(21-22-20)15(13-23)26-27(8,9)19(5,6)7/h14-16H,10-13H2,1-9H3/t14-,15+,16?/m0/s1
InChIKeyOCASFBVPFWRJRM-QMRHZFGWSA-N
MW398.62 g/mol
LogP5.72
Rot. Bonds6

About 2,2-dimethylhexan-3-yl (3S,4R)-3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate

2,2-dimethylhexan-3-yl (3S,4R)-3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (PubChem CID 175821071) has the molecular formula C19H38N4O3Si and a molecular weight of 398.62 g/mol. Its IUPAC name is 2,2-dimethylhexan-3-yl (3S,4R)-3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethylhexan-3-yl (3S,4R)-3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
PubChem CID175821071
Molecular FormulaC19H38N4O3Si
Molecular Weight398.62 g/mol
Exact Mass398.27
IUPAC Name2,2-dimethylhexan-3-yl (3S,4R)-3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
SMILESCCCC(OC(=O)N1C[C@H](N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C)C1)C(C)(C)C
InChIInChI=1S/C19H38N4O3Si/c1-10-11-16(18(2,3)4)25-17(24)23-12-14(21-22-20)15(13-23)26-27(8,9)19(5,6)7/h14-16H,10-13H2,1-9H3/t14-,15+,16?/m0/s1
InChIKeyOCASFBVPFWRJRM-QMRHZFGWSA-N
XLogP5.72
TPSA87.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.62
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 73081086
tert-butyl (3S,4R)-3-azido-4-methoxypyrrolidine-1-carboxylate
CID 92859268
tert-butyl (3S,4S)-3-azido-4-but-2-ynoxypyrrolidine-1-carboxylate
CID 59587918
tert-butyl (3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidine-1-carboxylate
CID 135017355
2,2-dimethylhexan-3-yl piperazine-1-carboxylate
CID 175815633
tert-butyl (4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-formylpyrrolidine-1-carboxylate
CID 87184709
1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 102367454
(3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylic acid
CID 137480598
tert-butyl (3S,4S)-3-azido-4-phenylmethoxypyrrolidine-1-carboxylate
CID 71242971
tert-butyl 3-amino-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 171756063
[(1R,2S,6R)-2-azido-6-methoxycyclohexyl]oxy-tert-butyl-dimethylsilane
CID 123169753
tert-butyl (1S,5S,6R)-5-azido-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 155797753

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylhexan-3-yl (3S,4R)-3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The IUPAC name of 2,2-dimethylhexan-3-yl (3S,4R)-3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate (CID 175821071) is 2,2-dimethylhexan-3-yl (3S,4R)-3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2-dimethylhexan-3-yl (3S,4R)-3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for 2,2-dimethylhexan-3-yl (3S,4R)-3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is CCCC(OC(=O)N1C[C@H](N=[N+]=[N-])[C@H](O[Si](C)(C)C(C)(C)C)C1)C(C)(C)C.
What is the InChIKey of 2,2-dimethylhexan-3-yl (3S,4R)-3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
The InChIKey is OCASFBVPFWRJRM-QMRHZFGWSA-N. The full InChI is InChI=1S/C19H38N4O3Si/c1-10-11-16(18(2,3)4)25-17(24)23-12-14(21-22-20)15(13-23)26-27(8,9)19(5,6)7/h14-16H,10-13H2,1-9H3/t14-,15+,16?/m0/s1.
What are the key properties of 2,2-dimethylhexan-3-yl (3S,4R)-3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate?
2,2-dimethylhexan-3-yl (3S,4R)-3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate has a molecular weight of 398.62 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylhexan-3-yl (3S,4R)-3-azido-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 175821071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).