2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile

C14H22N2O5 — CID 102228590

IUPAC2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
SMILESCC1(C)OCC(C2[C@@H]3OC(C)(C)O[C@@H]3C(CC#N)N2O)O1
InChIInChI=1S/C14H22N2O5/c1-13(2)18-7-9(19-13)10-12-11(20-14(3,4)21-12)8(5-6-15)16(10)17/h8-12,17H,5,7H2,1-4H3/t8?,9?,10?,11-,12+/m1/s1
InChIKeyNIBXHMYNWHQXNG-ZYDSCCIBSA-N
MW298.34 g/mol
LogP1.01
Rot. Bonds2

About 2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile

2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile (PubChem CID 102228590) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
PubChem CID102228590
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
SMILESCC1(C)OCC(C2[C@@H]3OC(C)(C)O[C@@H]3C(CC#N)N2O)O1
InChIInChI=1S/C14H22N2O5/c1-13(2)18-7-9(19-13)10-12-11(20-14(3,4)21-12)8(5-6-15)16(10)17/h8-12,17H,5,7H2,1-4H3/t8?,9?,10?,11-,12+/m1/s1
InChIKeyNIBXHMYNWHQXNG-ZYDSCCIBSA-N
XLogP1.01
TPSA84.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3aR,4S,6S,6aS)-4-(dichloromethyl)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 72736054
(3aS,4S,6aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 101211706
[(1R,2R,6S,7S,10R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl] acetate
CID 135028280
[(1S,2S,6R,7R,10S)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethyl-3,5,9-trioxa-8-azatricyclo[6.3.0.02,6]undecan-10-yl] acetate
CID 132500897
(4R,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5-[(2R)-3-methyloxiran-2-yl]-1,3-dioxolane
CID 102250343
[(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol
CID 131201511
N-[[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine
CID 14055190
(3aR,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 12719632
(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 11436871
(E)-3-(dimethylamino)-1-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
CID 101272679
2-[(4R,7aS)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]acetonitrile
CID 58253138
(1R,2R,6S,7S,14R)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethyl-3,5-dioxa-8-azatetracyclo[6.6.0.02,6.010,14]tetradec-10-en-12-one
CID 135019547

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile?
The IUPAC name of 2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile (CID 102228590) is 2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile.
What is the SMILES notation for 2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile?
The canonical SMILES for 2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile is CC1(C)OCC(C2[C@@H]3OC(C)(C)O[C@@H]3C(CC#N)N2O)O1.
What is the InChIKey of 2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile?
The InChIKey is NIBXHMYNWHQXNG-ZYDSCCIBSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-13(2)18-7-9(19-13)10-12-11(20-14(3,4)21-12)8(5-6-15)16(10)17/h8-12,17H,5,7H2,1-4H3/t8?,9?,10?,11-,12+/m1/s1.
What are the key properties of 2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile?
2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile has a molecular weight of 298.34 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile is sourced from PubChem (CID 102228590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).