(3R,3aR,7aS)-3-(cyclopentylmethoxy)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C18H28N2O3 — CID 133136536

IUPAC(3R,3aR,7aS)-3-(cyclopentylmethoxy)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1cc(CN2C[C@@H](OCC3CCCC3)[C@@H]3OCCC[C@@H]32)no1
InChIInChI=1S/C18H28N2O3/c1-13-9-15(19-23-13)10-20-11-17(18-16(20)7-4-8-21-18)22-12-14-5-2-3-6-14/h9,14,16-18H,2-8,10-12H2,1H3/t16-,17+,18+/m0/s1
InChIKeyRGBYBYVHXNYSAN-RCCFBDPRSA-N
MW320.43 g/mol
LogP2.92
Rot. Bonds5

About (3R,3aR,7aS)-3-(cyclopentylmethoxy)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3R,3aR,7aS)-3-(cyclopentylmethoxy)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 133136536) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (3R,3aR,7aS)-3-(cyclopentylmethoxy)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aR,7aS)-3-(cyclopentylmethoxy)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID133136536
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(3R,3aR,7aS)-3-(cyclopentylmethoxy)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1cc(CN2C[C@@H](OCC3CCCC3)[C@@H]3OCCC[C@@H]32)no1
InChIInChI=1S/C18H28N2O3/c1-13-9-15(19-23-13)10-20-11-17(18-16(20)7-4-8-21-18)22-12-14-5-2-3-6-14/h9,14,16-18H,2-8,10-12H2,1H3/t16-,17+,18+/m0/s1
InChIKeyRGBYBYVHXNYSAN-RCCFBDPRSA-N
XLogP2.92
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,7aS)-3-(cyclopentylmethoxy)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Launch Full Analysis

Related Compounds

(4aR,7R,7aR)-7-ethoxy-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 125194556
(3R,3aS,7aR)-3-(cyclopropylmethoxy)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97366181
(3R,3aS,7aR)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-pyridin-2-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155824000
(3S,3aS,7aR)-3-(cyclopropylmethoxy)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021429
(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380608
(3R,3aR,7aS)-1-[(6-methyl-2-pyridinyl)methyl]-3-prop-2-enoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124793184
(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365870
(4aS,7R,7aR)-7-(cyclopropylmethoxy)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380580
[(3R,3aR,7aS)-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 133139604
(4aS,7R,7aR)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-7-[(6-methyl-2-pyridinyl)methoxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127021662
3-[[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 97475241
(3S,3aS,6aS)-3-(cyclopropylmethoxy)-1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one
CID 146119848

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aS)-3-(cyclopentylmethoxy)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3R,3aR,7aS)-3-(cyclopentylmethoxy)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 133136536) is (3R,3aR,7aS)-3-(cyclopentylmethoxy)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aR,7aS)-3-(cyclopentylmethoxy)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aR,7aS)-3-(cyclopentylmethoxy)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cc1cc(CN2C[C@@H](OCC3CCCC3)[C@@H]3OCCC[C@@H]32)no1.
What is the InChIKey of (3R,3aR,7aS)-3-(cyclopentylmethoxy)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is RGBYBYVHXNYSAN-RCCFBDPRSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-13-9-15(19-23-13)10-20-11-17(18-16(20)7-4-8-21-18)22-12-14-5-2-3-6-14/h9,14,16-18H,2-8,10-12H2,1H3/t16-,17+,18+/m0/s1.
What are the key properties of (3R,3aR,7aS)-3-(cyclopentylmethoxy)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aR,7aS)-3-(cyclopentylmethoxy)-1-[(5-methyl-1,2-oxazol-3-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 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aS)-3-(cyclopentylmethoxy)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 133136536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).