(1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

C16H14N4O3 — CID 8023147

IUPAC(1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCOc1ccc([C@@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1
InChIInChI=1S/C16H14N4O3/c1-21-11-4-2-10(3-5-11)12-14(8-17)13(19)20-16(15(12,14)9-18)22-6-7-23-16/h2-5,12H,6-7H2,1H3,(H2,19,20)/t12-,14-,15-/m1/s1
InChIKeyBBKPVUCFRMNFRL-BPLDGKMQSA-N
MW310.31 g/mol
LogP0.88
Rot. Bonds2

About (1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile

(1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (PubChem CID 8023147) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is (1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.

Molecular Properties

Compound Name(1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
PubChem CID8023147
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name(1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
SMILESCOc1ccc([C@@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1
InChIInChI=1S/C16H14N4O3/c1-21-11-4-2-10(3-5-11)12-14(8-17)13(19)20-16(15(12,14)9-18)22-6-7-23-16/h2-5,12H,6-7H2,1H3,(H2,19,20)/t12-,14-,15-/m1/s1
InChIKeyBBKPVUCFRMNFRL-BPLDGKMQSA-N
XLogP0.88
TPSA113.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile with MolForge

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Related Compounds

(1'S,5'R,6'S)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8023155
(1'S,5'S,6'R)-2'-amino-6'-(4-methylphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 99736753
(1'S,5'R,6'S)-2'-amino-6'-(3,4-dimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7127497
(1'R,5'R,6'R)-2'-amino-6'-(4-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 98067380
(1'R,5'S,6'S)-2'-amino-6'-(2,4-dimethoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 26524998
2'-amino-6'-(3-chlorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 3354288
(1'R,5'R,6'S)-2'-amino-6'-(3-fluorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 98066405
(1'R,5'S,6'R)-2'-amino-6'-(3-chlorophenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 26525013
5'-amino-7'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,3'-4,8-diazatricyclo[7.3.0.02,6]dodeca-1(9),4-diene]-2',6'-dicarbonitrile
CID 664554
(1'S,5'R,6'R)-2'-amino-6'-(furan-2-yl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7335249
(1'S,2R,4S,5'R,6'S)-2'-amino-6'-(4-ethoxyphenyl)-4-methylspiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7353612
(1'S,2R,5'R,6'R)-2'-amino-6'-(4-ethoxyphenyl)spiro[1,3-oxathiolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 7352990

Frequently Asked Questions

What is the IUPAC name of (1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The IUPAC name of (1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile (CID 8023147) is (1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile.
What is the SMILES notation for (1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The canonical SMILES for (1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is COc1ccc([C@@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1.
What is the InChIKey of (1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
The InChIKey is BBKPVUCFRMNFRL-BPLDGKMQSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-21-11-4-2-10(3-5-11)12-14(8-17)13(19)20-16(15(12,14)9-18)22-6-7-23-16/h2-5,12H,6-7H2,1H3,(H2,19,20)/t12-,14-,15-/m1/s1.
What are the key properties of (1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile?
(1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile has a molecular weight of 310.31 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R,6'R)-2'-amino-6'-(4-methoxyphenyl)spiro[1,3-dioxolane-2,4'-3-azabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile is sourced from PubChem (CID 8023147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).