(3-carbamoyl-4-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl-methyl-methylidenephosphanium

C14H22N2OP+ — CID 90893155

IUPAC(3-carbamoyl-4-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl-methyl-methylidenephosphanium
SMILESC=[P+](C)CN1CC(C(N)=O)C(C2=CCCC=C2)C1
InChIInChI=1S/C14H21N2OP/c1-18(2)10-16-8-12(13(9-16)14(15)17)11-6-4-3-5-7-11/h4,6-7,12-13H,1,3,5,8-10H2,2H3,(H-,15,17)/p+1
InChIKeyRJDFKKVRLHZOAN-UHFFFAOYSA-O
MW265.32 g/mol
LogP1.80
Rot. Bonds4

About (3-carbamoyl-4-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl-methyl-methylidenephosphanium

(3-carbamoyl-4-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl-methyl-methylidenephosphanium (PubChem CID 90893155) has the molecular formula C14H22N2OP+ and a molecular weight of 265.32 g/mol. Its IUPAC name is (3-carbamoyl-4-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl-methyl-methylidenephosphanium.

Molecular Properties

Compound Name(3-carbamoyl-4-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl-methyl-methylidenephosphanium
PubChem CID90893155
Molecular FormulaC14H22N2OP+
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name(3-carbamoyl-4-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl-methyl-methylidenephosphanium
SMILESC=[P+](C)CN1CC(C(N)=O)C(C2=CCCC=C2)C1
InChIInChI=1S/C14H21N2OP/c1-18(2)10-16-8-12(13(9-16)14(15)17)11-6-4-3-5-7-11/h4,6-7,12-13H,1,3,5,8-10H2,2H3,(H-,15,17)/p+1
InChIKeyRJDFKKVRLHZOAN-UHFFFAOYSA-O
XLogP1.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-4-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl-methyl-methylidenephosphanium?
The IUPAC name of (3-carbamoyl-4-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl-methyl-methylidenephosphanium (CID 90893155) is (3-carbamoyl-4-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl-methyl-methylidenephosphanium.
What is the SMILES notation for (3-carbamoyl-4-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl-methyl-methylidenephosphanium?
The canonical SMILES for (3-carbamoyl-4-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl-methyl-methylidenephosphanium is C=[P+](C)CN1CC(C(N)=O)C(C2=CCCC=C2)C1.
What is the InChIKey of (3-carbamoyl-4-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl-methyl-methylidenephosphanium?
The InChIKey is RJDFKKVRLHZOAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21N2OP/c1-18(2)10-16-8-12(13(9-16)14(15)17)11-6-4-3-5-7-11/h4,6-7,12-13H,1,3,5,8-10H2,2H3,(H-,15,17)/p+1.
What are the key properties of (3-carbamoyl-4-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl-methyl-methylidenephosphanium?
(3-carbamoyl-4-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl-methyl-methylidenephosphanium has a molecular weight of 265.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-4-cyclohexa-1,5-dien-1-ylpyrrolidin-1-yl)methyl-methyl-methylidenephosphanium is sourced from PubChem (CID 90893155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).