(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C18H28N2O3 — CID 98777473

IUPAC(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1noc(C)c1CN1CC[C@@H]2O[C@H](COCC3CC3)CC[C@@H]21
InChIInChI=1S/C18H28N2O3/c1-12-16(13(2)23-19-12)9-20-8-7-18-17(20)6-5-15(22-18)11-21-10-14-3-4-14/h14-15,17-18H,3-11H2,1-2H3/t15-,17-,18-/m0/s1
InChIKeyYTJFDQWQDULTOL-SZMVWBNQSA-N
MW320.43 g/mol
LogP2.84
Rot. Bonds6

About (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 98777473) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID98777473
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1noc(C)c1CN1CC[C@@H]2O[C@H](COCC3CC3)CC[C@@H]21
InChIInChI=1S/C18H28N2O3/c1-12-16(13(2)23-19-12)9-20-8-7-18-17(20)6-5-15(22-18)11-21-10-14-3-4-14/h14-15,17-18H,3-11H2,1-2H3/t15-,17-,18-/m0/s1
InChIKeyYTJFDQWQDULTOL-SZMVWBNQSA-N
XLogP2.84
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 98777473) is (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cc1noc(C)c1CN1CC[C@@H]2O[C@H](COCC3CC3)CC[C@@H]21.
What is the InChIKey of (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is YTJFDQWQDULTOL-SZMVWBNQSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-12-16(13(2)23-19-12)9-20-8-7-18-17(20)6-5-15(22-18)11-21-10-14-3-4-14/h14-15,17-18H,3-11H2,1-2H3/t15-,17-,18-/m0/s1.
What are the key properties of (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 320.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 98777473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).