(3R)-3-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile

C10H14N4O4 — CID 92840359

IUPAC(3R)-3-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CC#N)[C@@H](N=[N+]=[N-])[C@H]2O1
InChIInChI=1S/C10H14N4O4/c1-10(2)17-8-6(13-14-12)7(5(15)3-4-11)16-9(8)18-10/h5-9,15H,3H2,1-2H3/t5-,6-,7-,8-,9-/m1/s1
InChIKeyILZYHGRBGYIOSE-JGKVKWKGSA-N
MW254.25 g/mol
LogP0.82
Rot. Bonds3

About (3R)-3-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile

(3R)-3-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile (PubChem CID 92840359) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is (3R)-3-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name(3R)-3-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile
PubChem CID92840359
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name(3R)-3-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CC#N)[C@@H](N=[N+]=[N-])[C@H]2O1
InChIInChI=1S/C10H14N4O4/c1-10(2)17-8-6(13-14-12)7(5(15)3-4-11)16-9(8)18-10/h5-9,15H,3H2,1-2H3/t5-,6-,7-,8-,9-/m1/s1
InChIKeyILZYHGRBGYIOSE-JGKVKWKGSA-N
XLogP0.82
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 12775505
(1S)-1-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11075704
(1R)-1-[(3aS,6aS)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 45050068
(1R)-1-[(3aR,5S,6S,6aS)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 91321639
(3R)-3-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile
CID 92840293
1-[(3aR,5S,6aS)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 71166969
(1S,2R,3R,4S,6R)-4-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-6-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]cyclohexane-1,2,3-triol
CID 125115691
(5S,6S,6aR)-6-azido-N,2,2-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxamide
CID 91121771
(3aR,5R,6S,6aR)-5-[(1S)-2-azido-1-hydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 14135311
(1S)-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-yn-1-ol
CID 15400258
methyl (3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carboxylate
CID 102394744
(3aS,5R,6R,7R,7aS)-6-azido-5-(azidomethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
CID 92840367

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile?
The IUPAC name of (3R)-3-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile (CID 92840359) is (3R)-3-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile.
What is the SMILES notation for (3R)-3-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile?
The canonical SMILES for (3R)-3-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile is CC1(C)O[C@H]2O[C@H]([C@H](O)CC#N)[C@@H](N=[N+]=[N-])[C@H]2O1.
What is the InChIKey of (3R)-3-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile?
The InChIKey is ILZYHGRBGYIOSE-JGKVKWKGSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-10(2)17-8-6(13-14-12)7(5(15)3-4-11)16-9(8)18-10/h5-9,15H,3H2,1-2H3/t5-,6-,7-,8-,9-/m1/s1.
What are the key properties of (3R)-3-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile?
(3R)-3-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile has a molecular weight of 254.25 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3aR,5S,6R,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropanenitrile is sourced from PubChem (CID 92840359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).