tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate

C11H21NO6 — CID 139845782

IUPACtert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C11H21NO6/c1-11(2,3)18-10(17)12-4-6(13)8(15)9(16)7(14)5-12/h6-9,13-16H,4-5H2,1-3H3/t6-,7+,8-,9-/m1/s1
InChIKeyFNXAKFYNSWLSCP-BZNPZCIMSA-N
MW263.29 g/mol
LogP-1.32
Rot. Bonds

About tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate

tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate (PubChem CID 139845782) has the molecular formula C11H21NO6 and a molecular weight of 263.29 g/mol. Its IUPAC name is tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
PubChem CID139845782
Molecular FormulaC11H21NO6
Molecular Weight263.29 g/mol
Exact Mass263.14
IUPAC Nametert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C11H21NO6/c1-11(2,3)18-10(17)12-4-6(13)8(15)9(16)7(14)5-12/h6-9,13-16H,4-5H2,1-3H3/t6-,7+,8-,9-/m1/s1
InChIKeyFNXAKFYNSWLSCP-BZNPZCIMSA-N
XLogP-1.32
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
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tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
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tert-butyl 3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
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tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 124567000
acetic acid;tert-butyl (3S,4S)-3-amino-4-hydroxypyrrolidine-1-carboxylate
CID 138393610
tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate (CID 139845782) is tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C1.
What is the InChIKey of tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate?
The InChIKey is FNXAKFYNSWLSCP-BZNPZCIMSA-N. The full InChI is InChI=1S/C11H21NO6/c1-11(2,3)18-10(17)12-4-6(13)8(15)9(16)7(14)5-12/h6-9,13-16H,4-5H2,1-3H3/t6-,7+,8-,9-/m1/s1.
What are the key properties of tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate?
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate has a molecular weight of 263.29 g/mol, XLogP of -1.32, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate is sourced from PubChem (CID 139845782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).