(1R)-3-(furan-2-yl)-N,N-dimethyl-1-pyrrolidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine

C17H20N3O2PS — CID 11864845

IUPAC(1R)-3-(furan-2-yl)-N,N-dimethyl-1-pyrrolidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine
SMILESCN(C)c1ccc2c(c1)N=C(c1ccco1)O[P@]2(=S)N1CCCC1
InChIInChI=1S/C17H20N3O2PS/c1-19(2)13-7-8-16-14(12-13)18-17(15-6-5-11-21-15)22-23(16,24)20-9-3-4-10-20/h5-8,11-12H,3-4,9-10H2,1-2H3/t23-/m1/s1
InChIKeyNYOIJMGXFKUZMU-HSZRJFAPSA-N
MW361.41 g/mol
LogP3.48
Rot. Bonds3

About (1R)-3-(furan-2-yl)-N,N-dimethyl-1-pyrrolidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine

(1R)-3-(furan-2-yl)-N,N-dimethyl-1-pyrrolidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine (PubChem CID 11864845) has the molecular formula C17H20N3O2PS and a molecular weight of 361.41 g/mol. Its IUPAC name is (1R)-3-(furan-2-yl)-N,N-dimethyl-1-pyrrolidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine.

Molecular Properties

Compound Name(1R)-3-(furan-2-yl)-N,N-dimethyl-1-pyrrolidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine
PubChem CID11864845
Molecular FormulaC17H20N3O2PS
Molecular Weight361.41 g/mol
Exact Mass361.10
IUPAC Name(1R)-3-(furan-2-yl)-N,N-dimethyl-1-pyrrolidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine
SMILESCN(C)c1ccc2c(c1)N=C(c1ccco1)O[P@]2(=S)N1CCCC1
InChIInChI=1S/C17H20N3O2PS/c1-19(2)13-7-8-16-14(12-13)18-17(15-6-5-11-21-15)22-23(16,24)20-9-3-4-10-20/h5-8,11-12H,3-4,9-10H2,1-2H3/t23-/m1/s1
InChIKeyNYOIJMGXFKUZMU-HSZRJFAPSA-N
XLogP3.48
TPSA41.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-(furan-2-yl)-N,N-dimethyl-1-pyrrolidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine?
The IUPAC name of (1R)-3-(furan-2-yl)-N,N-dimethyl-1-pyrrolidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine (CID 11864845) is (1R)-3-(furan-2-yl)-N,N-dimethyl-1-pyrrolidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine.
What is the SMILES notation for (1R)-3-(furan-2-yl)-N,N-dimethyl-1-pyrrolidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine?
The canonical SMILES for (1R)-3-(furan-2-yl)-N,N-dimethyl-1-pyrrolidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine is CN(C)c1ccc2c(c1)N=C(c1ccco1)O[P@]2(=S)N1CCCC1.
What is the InChIKey of (1R)-3-(furan-2-yl)-N,N-dimethyl-1-pyrrolidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine?
The InChIKey is NYOIJMGXFKUZMU-HSZRJFAPSA-N. The full InChI is InChI=1S/C17H20N3O2PS/c1-19(2)13-7-8-16-14(12-13)18-17(15-6-5-11-21-15)22-23(16,24)20-9-3-4-10-20/h5-8,11-12H,3-4,9-10H2,1-2H3/t23-/m1/s1.
What are the key properties of (1R)-3-(furan-2-yl)-N,N-dimethyl-1-pyrrolidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine?
(1R)-3-(furan-2-yl)-N,N-dimethyl-1-pyrrolidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine has a molecular weight of 361.41 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-(furan-2-yl)-N,N-dimethyl-1-pyrrolidin-1-yl-1-sulfanylidene-2,4,1λ5-benzoxazaphosphinin-6-amine is sourced from PubChem (CID 11864845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).