(1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

C20H34BNO3 — CID 10247083

IUPAC(1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESC=C(OB(CCCC)CCCC)N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C20H34BNO3/c1-6-8-12-21(13-9-7-2)25-15(3)22-18(23)24-17-14-16-10-11-20(17,22)19(16,4)5/h16-17H,3,6-14H2,1-2,4-5H3/t16-,17-,20-/m1/s1
InChIKeyGINODNZTLUCWGK-MBOZVWFJSA-N
MW347.31 g/mol
LogP5.47
Rot. Bonds9

About (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one

(1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (PubChem CID 10247083) has the molecular formula C20H34BNO3 and a molecular weight of 347.31 g/mol. Its IUPAC name is (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.

Molecular Properties

Compound Name(1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
PubChem CID10247083
Molecular FormulaC20H34BNO3
Molecular Weight347.31 g/mol
Exact Mass347.26
IUPAC Name(1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one
SMILESC=C(OB(CCCC)CCCC)N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C20H34BNO3/c1-6-8-12-21(13-9-7-2)25-15(3)22-18(23)24-17-14-16-10-11-20(17,22)19(16,4)5/h16-17H,3,6-14H2,1-2,4-5H3/t16-,17-,20-/m1/s1
InChIKeyGINODNZTLUCWGK-MBOZVWFJSA-N
XLogP5.47
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.31
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The IUPAC name of (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one (CID 10247083) is (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one.
What is the SMILES notation for (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The canonical SMILES for (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is C=C(OB(CCCC)CCCC)N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C.
What is the InChIKey of (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
The InChIKey is GINODNZTLUCWGK-MBOZVWFJSA-N. The full InChI is InChI=1S/C20H34BNO3/c1-6-8-12-21(13-9-7-2)25-15(3)22-18(23)24-17-14-16-10-11-20(17,22)19(16,4)5/h16-17H,3,6-14H2,1-2,4-5H3/t16-,17-,20-/m1/s1.
What are the key properties of (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one?
(1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one has a molecular weight of 347.31 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-2-(1-dibutylboranyloxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decan-3-one is sourced from PubChem (CID 10247083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).