(4S,5R,6R)-2,3,4-trimethyl-6-[(1R)-1-phosphanylethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one

C11H18NOP — CID 59967145

IUPAC(4S,5R,6R)-2,3,4-trimethyl-6-[(1R)-1-phosphanylethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCC1=C(C)N2C(=O)[C@H]([C@@H](C)P)[C@H]2[C@H]1C
InChIInChI=1S/C11H18NOP/c1-5-6(2)10-9(8(4)14)11(13)12(10)7(5)3/h6,8-10H,14H2,1-4H3/t6-,8+,9+,10+/m0/s1
InChIKeyURUCVDSWJHCJMS-JZKKDOLYSA-N
MW211.24 g/mol
LogP2.02
Rot. Bonds1

About (4S,5R,6R)-2,3,4-trimethyl-6-[(1R)-1-phosphanylethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one

(4S,5R,6R)-2,3,4-trimethyl-6-[(1R)-1-phosphanylethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one (PubChem CID 59967145) has the molecular formula C11H18NOP and a molecular weight of 211.24 g/mol. Its IUPAC name is (4S,5R,6R)-2,3,4-trimethyl-6-[(1R)-1-phosphanylethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one.

Molecular Properties

Compound Name(4S,5R,6R)-2,3,4-trimethyl-6-[(1R)-1-phosphanylethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one
PubChem CID59967145
Molecular FormulaC11H18NOP
Molecular Weight211.24 g/mol
Exact Mass211.11
IUPAC Name(4S,5R,6R)-2,3,4-trimethyl-6-[(1R)-1-phosphanylethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one
SMILESCC1=C(C)N2C(=O)[C@H]([C@@H](C)P)[C@H]2[C@H]1C
InChIInChI=1S/C11H18NOP/c1-5-6(2)10-9(8(4)14)11(13)12(10)7(5)3/h6,8-10H,14H2,1-4H3/t6-,8+,9+,10+/m0/s1
InChIKeyURUCVDSWJHCJMS-JZKKDOLYSA-N
XLogP2.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-2,3,4-trimethyl-6-[(1R)-1-phosphanylethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one?
The IUPAC name of (4S,5R,6R)-2,3,4-trimethyl-6-[(1R)-1-phosphanylethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one (CID 59967145) is (4S,5R,6R)-2,3,4-trimethyl-6-[(1R)-1-phosphanylethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one.
What is the SMILES notation for (4S,5R,6R)-2,3,4-trimethyl-6-[(1R)-1-phosphanylethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one?
The canonical SMILES for (4S,5R,6R)-2,3,4-trimethyl-6-[(1R)-1-phosphanylethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one is CC1=C(C)N2C(=O)[C@H]([C@@H](C)P)[C@H]2[C@H]1C.
What is the InChIKey of (4S,5R,6R)-2,3,4-trimethyl-6-[(1R)-1-phosphanylethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one?
The InChIKey is URUCVDSWJHCJMS-JZKKDOLYSA-N. The full InChI is InChI=1S/C11H18NOP/c1-5-6(2)10-9(8(4)14)11(13)12(10)7(5)3/h6,8-10H,14H2,1-4H3/t6-,8+,9+,10+/m0/s1.
What are the key properties of (4S,5R,6R)-2,3,4-trimethyl-6-[(1R)-1-phosphanylethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one?
(4S,5R,6R)-2,3,4-trimethyl-6-[(1R)-1-phosphanylethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one has a molecular weight of 211.24 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-2,3,4-trimethyl-6-[(1R)-1-phosphanylethyl]-1-azabicyclo[3.2.0]hept-2-en-7-one is sourced from PubChem (CID 59967145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).