tert-butyl (1R,2S)-2-[(3R)-3-methoxycarbonylnon-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

C23H37NO5 — CID 58311184

IUPACtert-butyl (1R,2S)-2-[(3R)-3-methoxycarbonylnon-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC=CCCCC[C@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)OC(C)(C)C)C2(C)C)C(=O)OC
InChIInChI=1S/C23H37NO5/c1-8-9-10-11-12-15(20(26)28-7)13-17(25)19-18-16(23(18,5)6)14-24(19)21(27)29-22(2,3)4/h8,15-16,18-19H,1,9-14H2,2-7H3/t15-,16?,18+,19-/m1/s1
InChIKeyVUVWTZQNVXIFKW-QAKAPOOCSA-N
MW407.55 g/mol
LogP4.37
Rot. Bonds9

About tert-butyl (1R,2S)-2-[(3R)-3-methoxycarbonylnon-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,2S)-2-[(3R)-3-methoxycarbonylnon-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 58311184) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is tert-butyl (1R,2S)-2-[(3R)-3-methoxycarbonylnon-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S)-2-[(3R)-3-methoxycarbonylnon-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID58311184
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Nametert-butyl (1R,2S)-2-[(3R)-3-methoxycarbonylnon-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESC=CCCCC[C@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)OC(C)(C)C)C2(C)C)C(=O)OC
InChIInChI=1S/C23H37NO5/c1-8-9-10-11-12-15(20(26)28-7)13-17(25)19-18-16(23(18,5)6)14-24(19)21(27)29-22(2,3)4/h8,15-16,18-19H,1,9-14H2,2-7H3/t15-,16?,18+,19-/m1/s1
InChIKeyVUVWTZQNVXIFKW-QAKAPOOCSA-N
XLogP4.37
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S)-2-[(3R)-3-methoxycarbonylnon-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,2S)-2-[(3R)-3-methoxycarbonylnon-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 58311184) is tert-butyl (1R,2S)-2-[(3R)-3-methoxycarbonylnon-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S)-2-[(3R)-3-methoxycarbonylnon-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,2S)-2-[(3R)-3-methoxycarbonylnon-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is C=CCCCC[C@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)OC(C)(C)C)C2(C)C)C(=O)OC.
What is the InChIKey of tert-butyl (1R,2S)-2-[(3R)-3-methoxycarbonylnon-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is VUVWTZQNVXIFKW-QAKAPOOCSA-N. The full InChI is InChI=1S/C23H37NO5/c1-8-9-10-11-12-15(20(26)28-7)13-17(25)19-18-16(23(18,5)6)14-24(19)21(27)29-22(2,3)4/h8,15-16,18-19H,1,9-14H2,2-7H3/t15-,16?,18+,19-/m1/s1.
What are the key properties of tert-butyl (1R,2S)-2-[(3R)-3-methoxycarbonylnon-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,2S)-2-[(3R)-3-methoxycarbonylnon-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 407.55 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S)-2-[(3R)-3-methoxycarbonylnon-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 58311184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).