4-cyclohexa-1,5-dien-1-yl-1-(methylidenephosphanylmethyl)pyrrolidine-3-carboxamide

C13H19N2OP — CID 91299947

IUPAC4-cyclohexa-1,5-dien-1-yl-1-(methylidenephosphanylmethyl)pyrrolidine-3-carboxamide
SMILESC=PCN1CC(C(N)=O)C(C2=CCCC=C2)C1
InChIInChI=1S/C13H19N2OP/c1-17-9-15-7-11(12(8-15)13(14)16)10-5-3-2-4-6-10/h3,5-6,11-12H,1-2,4,7-9H2,(H2,14,16)
InChIKeyBSQWNYSSOBMTTP-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.63
Rot. Bonds4

About 4-cyclohexa-1,5-dien-1-yl-1-(methylidenephosphanylmethyl)pyrrolidine-3-carboxamide

4-cyclohexa-1,5-dien-1-yl-1-(methylidenephosphanylmethyl)pyrrolidine-3-carboxamide (PubChem CID 91299947) has the molecular formula C13H19N2OP and a molecular weight of 250.28 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-1-(methylidenephosphanylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-1-(methylidenephosphanylmethyl)pyrrolidine-3-carboxamide
PubChem CID91299947
Molecular FormulaC13H19N2OP
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name4-cyclohexa-1,5-dien-1-yl-1-(methylidenephosphanylmethyl)pyrrolidine-3-carboxamide
SMILESC=PCN1CC(C(N)=O)C(C2=CCCC=C2)C1
InChIInChI=1S/C13H19N2OP/c1-17-9-15-7-11(12(8-15)13(14)16)10-5-3-2-4-6-10/h3,5-6,11-12H,1-2,4,7-9H2,(H2,14,16)
InChIKeyBSQWNYSSOBMTTP-UHFFFAOYSA-N
XLogP1.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.63
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 4-cyclohexa-1,5-dien-1-yl-1-(methylidenephosphanylmethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-1-(methylidenephosphanylmethyl)pyrrolidine-3-carboxamide (CID 91299947) is 4-cyclohexa-1,5-dien-1-yl-1-(methylidenephosphanylmethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-1-(methylidenephosphanylmethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-1-(methylidenephosphanylmethyl)pyrrolidine-3-carboxamide is C=PCN1CC(C(N)=O)C(C2=CCCC=C2)C1.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-1-(methylidenephosphanylmethyl)pyrrolidine-3-carboxamide?
The InChIKey is BSQWNYSSOBMTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2OP/c1-17-9-15-7-11(12(8-15)13(14)16)10-5-3-2-4-6-10/h3,5-6,11-12H,1-2,4,7-9H2,(H2,14,16).
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-1-(methylidenephosphanylmethyl)pyrrolidine-3-carboxamide?
4-cyclohexa-1,5-dien-1-yl-1-(methylidenephosphanylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 250.28 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-1-(methylidenephosphanylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91299947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).