N-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-oxo-3,3a,4,5,7,7a-hexahydrophosphinino[3,4-b]furan-6-ium-7-amine

C21H31NO4P+ — CID 167105877

IUPACN-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-oxo-3,3a,4,5,7,7a-hexahydrophosphinino[3,4-b]furan-6-ium-7-amine
SMILESCC1(C)CC2C(C3COC(C)(C)O3)C[P+](=O)C(NCc3ccccc3)C2O1
InChIInChI=1S/C21H31NO4P/c1-20(2)10-15-16(17-12-24-21(3,4)25-17)13-27(23)19(18(15)26-20)22-11-14-8-6-5-7-9-14/h5-9,15-19,22H,10-13H2,1-4H3/q+1
InChIKeyMIDADIUPTBSGHS-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.89
Rot. Bonds4

About N-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-oxo-3,3a,4,5,7,7a-hexahydrophosphinino[3,4-b]furan-6-ium-7-amine

N-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-oxo-3,3a,4,5,7,7a-hexahydrophosphinino[3,4-b]furan-6-ium-7-amine (PubChem CID 167105877) has the molecular formula C21H31NO4P+ and a molecular weight of 392.46 g/mol. Its IUPAC name is N-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-oxo-3,3a,4,5,7,7a-hexahydrophosphinino[3,4-b]furan-6-ium-7-amine.

Molecular Properties

Compound NameN-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-oxo-3,3a,4,5,7,7a-hexahydrophosphinino[3,4-b]furan-6-ium-7-amine
PubChem CID167105877
Molecular FormulaC21H31NO4P+
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC NameN-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-oxo-3,3a,4,5,7,7a-hexahydrophosphinino[3,4-b]furan-6-ium-7-amine
SMILESCC1(C)CC2C(C3COC(C)(C)O3)C[P+](=O)C(NCc3ccccc3)C2O1
InChIInChI=1S/C21H31NO4P/c1-20(2)10-15-16(17-12-24-21(3,4)25-17)13-27(23)19(18(15)26-20)22-11-14-8-6-5-7-9-14/h5-9,15-19,22H,10-13H2,1-4H3/q+1
InChIKeyMIDADIUPTBSGHS-UHFFFAOYSA-N
XLogP3.89
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-oxo-3,3a,4,5,7,7a-hexahydrophosphinino[3,4-b]furan-6-ium-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-oxo-3,3a,4,5,7,7a-hexahydrophosphinino[3,4-b]furan-6-ium-7-amine?
The IUPAC name of N-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-oxo-3,3a,4,5,7,7a-hexahydrophosphinino[3,4-b]furan-6-ium-7-amine (CID 167105877) is N-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-oxo-3,3a,4,5,7,7a-hexahydrophosphinino[3,4-b]furan-6-ium-7-amine.
What is the SMILES notation for N-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-oxo-3,3a,4,5,7,7a-hexahydrophosphinino[3,4-b]furan-6-ium-7-amine?
The canonical SMILES for N-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-oxo-3,3a,4,5,7,7a-hexahydrophosphinino[3,4-b]furan-6-ium-7-amine is CC1(C)CC2C(C3COC(C)(C)O3)C[P+](=O)C(NCc3ccccc3)C2O1.
What is the InChIKey of N-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-oxo-3,3a,4,5,7,7a-hexahydrophosphinino[3,4-b]furan-6-ium-7-amine?
The InChIKey is MIDADIUPTBSGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4P/c1-20(2)10-15-16(17-12-24-21(3,4)25-17)13-27(23)19(18(15)26-20)22-11-14-8-6-5-7-9-14/h5-9,15-19,22H,10-13H2,1-4H3/q+1.
What are the key properties of N-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-oxo-3,3a,4,5,7,7a-hexahydrophosphinino[3,4-b]furan-6-ium-7-amine?
N-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-oxo-3,3a,4,5,7,7a-hexahydrophosphinino[3,4-b]furan-6-ium-7-amine has a molecular weight of 392.46 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-oxo-3,3a,4,5,7,7a-hexahydrophosphinino[3,4-b]furan-6-ium-7-amine is sourced from PubChem (CID 167105877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).