(1'S,3'E,4'R)-3'-(dimethylaminomethylidene)spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one

C12H17NO3 — CID 177426404

IUPAC(1'S,3'E,4'R)-3'-(dimethylaminomethylidene)spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one
SMILESCN(C)/C=C1/C(=O)[C@@H]2C[C@@H]1CC21OCCO1
InChIInChI=1S/C12H17NO3/c1-13(2)7-9-8-5-10(11(9)14)12(6-8)15-3-4-16-12/h7-8,10H,3-6H2,1-2H3/b9-7+/t8-,10+/m1/s1
InChIKeyPVCTYUBRKKEOPE-RXFWIBKSSA-N
MW223.27 g/mol
LogP0.78
Rot. Bonds1

About (1'S,3'E,4'R)-3'-(dimethylaminomethylidene)spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one

(1'S,3'E,4'R)-3'-(dimethylaminomethylidene)spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one (PubChem CID 177426404) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (1'S,3'E,4'R)-3'-(dimethylaminomethylidene)spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one.

Molecular Properties

Compound Name(1'S,3'E,4'R)-3'-(dimethylaminomethylidene)spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one
PubChem CID177426404
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(1'S,3'E,4'R)-3'-(dimethylaminomethylidene)spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one
SMILESCN(C)/C=C1/C(=O)[C@@H]2C[C@@H]1CC21OCCO1
InChIInChI=1S/C12H17NO3/c1-13(2)7-9-8-5-10(11(9)14)12(6-8)15-3-4-16-12/h7-8,10H,3-6H2,1-2H3/b9-7+/t8-,10+/m1/s1
InChIKeyPVCTYUBRKKEOPE-RXFWIBKSSA-N
XLogP0.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one
CID 131162623
(7E)-7-(dimethylaminomethylidene)-1,4-dioxaspiro[4.5]decan-8-one
CID 10846176
3'-iodo-2'-methylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.2]oct-2-ene]
CID 117070185
spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2'-carboxylic acid
CID 14381790
spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]hept-2-ene]-2'-ol
CID 163665577
2-(7,7-dimethyl-1,4-dioxaspiro[4.4]nonan-9-yl)acetaldehyde
CID 10910494
(3'aR,6'S,7'aS)-6'-methylspiro[1,3-dioxolane-2,4'-5,6,7,7a-tetrahydro-3aH-1-benzofuran]-3'-one
CID 11310383
2-N,2-N,2-N',2-N'-tetramethyl-1,3-dioxolane-2,2-diamine
CID 151256492
(1Z)-N,N-dimethyl-1-[(2S)-2-methyl-5-methylidenecyclopentylidene]methanamine;ethane
CID 178040575
2-(dimethylaminomethylidene)-6-methyl-3-methylidenecyclohexan-1-one
CID 123735445
(1'R,2'S,6'R,7'R)-spiro[1,3-dioxolane-2,8'-4-oxatricyclo[5.2.1.02,6]decane]-3',5'-dione
CID 14781082
(3E)-2-cyclohexyl-3-(dimethylaminomethylidene)chromen-4-one
CID 22305560

Frequently Asked Questions

What is the IUPAC name of (1'S,3'E,4'R)-3'-(dimethylaminomethylidene)spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one?
The IUPAC name of (1'S,3'E,4'R)-3'-(dimethylaminomethylidene)spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one (CID 177426404) is (1'S,3'E,4'R)-3'-(dimethylaminomethylidene)spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one.
What is the SMILES notation for (1'S,3'E,4'R)-3'-(dimethylaminomethylidene)spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one?
The canonical SMILES for (1'S,3'E,4'R)-3'-(dimethylaminomethylidene)spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one is CN(C)/C=C1/C(=O)[C@@H]2C[C@@H]1CC21OCCO1.
What is the InChIKey of (1'S,3'E,4'R)-3'-(dimethylaminomethylidene)spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one?
The InChIKey is PVCTYUBRKKEOPE-RXFWIBKSSA-N. The full InChI is InChI=1S/C12H17NO3/c1-13(2)7-9-8-5-10(11(9)14)12(6-8)15-3-4-16-12/h7-8,10H,3-6H2,1-2H3/b9-7+/t8-,10+/m1/s1.
What are the key properties of (1'S,3'E,4'R)-3'-(dimethylaminomethylidene)spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one?
(1'S,3'E,4'R)-3'-(dimethylaminomethylidene)spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one has a molecular weight of 223.27 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3'E,4'R)-3'-(dimethylaminomethylidene)spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one is sourced from PubChem (CID 177426404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).