2-[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]acetonitrile

C11H17N3O3 — CID 134402883

IUPAC2-[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]acetonitrile
SMILESCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CC#N)O[C@@H]2C1
InChIInChI=1S/C11H17N3O3/c1-14(2)8-5-7-9(13-8)11(16)10(15)6(17-7)3-4-12/h6-7,9-11,15-16H,3,5H2,1-2H3/t6-,7-,9+,10-,11-/m1/s1
InChIKeyNHBSSAKGIWQREH-BTEFKNAISA-N
MW239.27 g/mol
LogP-0.88
Rot. Bonds1

About 2-[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]acetonitrile

2-[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]acetonitrile (PubChem CID 134402883) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]acetonitrile
PubChem CID134402883
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]acetonitrile
SMILESCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CC#N)O[C@@H]2C1
InChIInChI=1S/C11H17N3O3/c1-14(2)8-5-7-9(13-8)11(16)10(15)6(17-7)3-4-12/h6-7,9-11,15-16H,3,5H2,1-2H3/t6-,7-,9+,10-,11-/m1/s1
InChIKeyNHBSSAKGIWQREH-BTEFKNAISA-N
XLogP-0.88
TPSA89.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R,6S,7R)-2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 59153276
(3aR,5R,6R,7S,7aR)-2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71152108
2-(dimethylamino)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71153347
5-amino-6-[[7-hydroxy-5-(hydroxymethyl)-2-methyl-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-6-yl]oxy]-2-(hydroxymethyl)oxane-3,4-diol
CID 22961680
3-[(4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]propanenitrile
CID 70795442
(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-5-(5-hydroxypentyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69082605
(3aR,4R,5R,6R,7aS)-2-(dimethylamino)-6-(2-hydroxypropan-2-yl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-4,5-diol
CID 121292582
2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile
CID 143181942
(3aR,5R,6S,7R,7aR)-5-(3-hydroxypropyl)-2-[methyl(propyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 69085720
(3aR,5R,6R,7R,7aR)-5-(hydroxymethyl)-2-[methoxy(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 71502766
5-(hydroxymethyl)-2-[methoxy(methyl)amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 77138828
[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl-ethylcarbamic acid
CID 126597595

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]acetonitrile?
The IUPAC name of 2-[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]acetonitrile (CID 134402883) is 2-[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]acetonitrile.
What is the SMILES notation for 2-[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]acetonitrile?
The canonical SMILES for 2-[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]acetonitrile is CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CC#N)O[C@@H]2C1.
What is the InChIKey of 2-[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]acetonitrile?
The InChIKey is NHBSSAKGIWQREH-BTEFKNAISA-N. The full InChI is InChI=1S/C11H17N3O3/c1-14(2)8-5-7-9(13-8)11(16)10(15)6(17-7)3-4-12/h6-7,9-11,15-16H,3,5H2,1-2H3/t6-,7-,9+,10-,11-/m1/s1.
What are the key properties of 2-[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]acetonitrile?
2-[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]acetonitrile has a molecular weight of 239.27 g/mol, XLogP of -0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6S,7R,7aR)-2-(dimethylamino)-6,7-dihydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-5-yl]acetonitrile is sourced from PubChem (CID 134402883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).