3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

C23H33NO5 — CID 142420895

IUPAC3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@]2(CCCCCO)C[C@@H]12
InChIInChI=1S/C23H33NO5/c1-22(2,3)29-21(27)24-18(20(26)28-16-17-10-6-4-7-11-17)14-23(15-19(23)24)12-8-5-9-13-25/h4,6-7,10-11,18-19,25H,5,8-9,12-16H2,1-3H3/t18-,19+,23-/m0/s1
InChIKeyFAPDUYQROZSKEA-YYDVJCTNSA-N
MW403.52 g/mol
LogP4.05
Rot. Bonds8

About 3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (PubChem CID 142420895) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is 3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
PubChem CID142420895
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Name3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@]2(CCCCCO)C[C@@H]12
InChIInChI=1S/C23H33NO5/c1-22(2,3)29-21(27)24-18(20(26)28-16-17-10-6-4-7-11-17)14-23(15-19(23)24)12-8-5-9-13-25/h4,6-7,10-11,18-19,25H,5,8-9,12-16H2,1-3H3/t18-,19+,23-/m0/s1
InChIKeyFAPDUYQROZSKEA-YYDVJCTNSA-N
XLogP4.05
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-O-benzyl 2-O-tert-butyl (1R,3S,5S)-5-(difluoromethoxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 153456739
3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[2-(dimethylamino)ethoxymethyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 146435821
3-O-benzyl 2-O-tert-butyl (3S,5S)-5-[[2-(dimethylamino)-2-oxoethoxy]methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 166696999
3-O-benzyl 2-O-tert-butyl (3S,5R)-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 167213131
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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (CID 142420895) is 3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is CC(C)(C)OC(=O)N1[C@H](C(=O)OCc2ccccc2)C[C@@]2(CCCCCO)C[C@@H]12.
What is the InChIKey of 3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The InChIKey is FAPDUYQROZSKEA-YYDVJCTNSA-N. The full InChI is InChI=1S/C23H33NO5/c1-22(2,3)29-21(27)24-18(20(26)28-16-17-10-6-4-7-11-17)14-23(15-19(23)24)12-8-5-9-13-25/h4,6-7,10-11,18-19,25H,5,8-9,12-16H2,1-3H3/t18-,19+,23-/m0/s1.
What are the key properties of 3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate has a molecular weight of 403.52 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 2-O-tert-butyl (1R,3S,5R)-5-(5-hydroxypentyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 142420895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).