(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(propylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol

C10H18N2O4 — CID 58451415

IUPAC(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(propylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
SMILESCCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1
InChIInChI=1S/C10H18N2O4/c1-2-3-11-10-12-6-8(15)7(14)5(4-13)9(6)16-10/h5-9,13-15H,2-4H2,1H3,(H,11,12)/t5-,6-,7-,8-,9+/m1/s1
InChIKeyOXEMFQVVSRBYHL-OKNNCHMLSA-N
MW230.26 g/mol
LogP-1.55
Rot. Bonds3

About (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(propylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol

(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(propylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol (PubChem CID 58451415) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(propylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol.

Molecular Properties

Compound Name(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(propylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
PubChem CID58451415
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(propylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
SMILESCCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1
InChIInChI=1S/C10H18N2O4/c1-2-3-11-10-12-6-8(15)7(14)5(4-13)9(6)16-10/h5-9,13-15H,2-4H2,1H3,(H,11,12)/t5-,6-,7-,8-,9+/m1/s1
InChIKeyOXEMFQVVSRBYHL-OKNNCHMLSA-N
XLogP-1.55
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(propylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol with MolForge

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Related Compounds

Allosamizoline
CID 5287673
2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 2095
Trehazolin
CID 3081797
(3aR,4R,5S,6S,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 46936968
2-amino-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 67408623
(5R)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 135018716
(3aR,4R,5S,6S,6aR)-4-(hydroxymethyl)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol
CID 139217631
Mkjaysjdhsefri-pvflnqbwsa-
CID 23255680
(3aR,4S,5R,6S,6aS)-2-(butylamino)-6a-(hydroxymethyl)-3a,4,5,6-tetrahydrocyclopenta[d][1,3]oxazole-4,5,6-triol
CID 9838074
(3aR,4R,5R,6R,6aS)-2-(butylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 58451407
(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-pyrrolidin-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 58451417
(3aR,4R,5R,6R,6aS)-2-(ethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 58451419

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(propylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol?
The IUPAC name of (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(propylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol (CID 58451415) is (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(propylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol.
What is the SMILES notation for (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(propylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol?
The canonical SMILES for (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(propylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol is CCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)[C@@H]2O1.
What is the InChIKey of (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(propylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol?
The InChIKey is OXEMFQVVSRBYHL-OKNNCHMLSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-2-3-11-10-12-6-8(15)7(14)5(4-13)9(6)16-10/h5-9,13-15H,2-4H2,1H3,(H,11,12)/t5-,6-,7-,8-,9+/m1/s1.
What are the key properties of (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(propylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol?
(3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(propylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol has a molecular weight of 230.26 g/mol, XLogP of -1.55, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6R,6aS)-6-(hydroxymethyl)-2-(propylamino)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol is sourced from PubChem (CID 58451415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).