[(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone

C16H24N2O3 — CID 133139635

IUPAC[(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
SMILESCCO[C@@H]1CC[C@@H]2[C@H]1OCCN2C(=O)c1cc(C)[nH]c1C
InChIInChI=1S/C16H24N2O3/c1-4-20-14-6-5-13-15(14)21-8-7-18(13)16(19)12-9-10(2)17-11(12)3/h9,13-15,17H,4-8H2,1-3H3/t13-,14-,15-/m1/s1
InChIKeyGDOZRWUXTVVVLF-RBSFLKMASA-N
MW292.38 g/mol
LogP2.04
Rot. Bonds3

About [(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone

[(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone (PubChem CID 133139635) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is [(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
PubChem CID133139635
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name[(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
SMILESCCO[C@@H]1CC[C@@H]2[C@H]1OCCN2C(=O)c1cc(C)[nH]c1C
InChIInChI=1S/C16H24N2O3/c1-4-20-14-6-5-13-15(14)21-8-7-18(13)16(19)12-9-10(2)17-11(12)3/h9,13-15,17H,4-8H2,1-3H3/t13-,14-,15-/m1/s1
InChIKeyGDOZRWUXTVVVLF-RBSFLKMASA-N
XLogP2.04
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone with MolForge

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Related Compounds

[(4aR,7R,7aS)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone
CID 133142735
[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155824187
[(4aR,7R,7aS)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-2-ylmethanone
CID 124826721
[(4aR,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 134690177
[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(6-methyl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 155829669
1-[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97365821
[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(1-methylindazol-3-yl)methanone
CID 97365304
1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
CID 97365292
1-[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[(1R)-cyclopent-2-en-1-yl]ethanone
CID 97365810
1-[(4aS,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(cyclohexen-1-yl)ethanone
CID 97365296
1-[(4aS,7S,7aS)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(cyclohexen-1-yl)ethanone
CID 97388065
[(4aS,7R,7aR)-7-(cyclopropylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylthiophen-2-yl)methanone
CID 97388163

Frequently Asked Questions

What is the IUPAC name of [(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone?
The IUPAC name of [(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone (CID 133139635) is [(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone?
The canonical SMILES for [(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone is CCO[C@@H]1CC[C@@H]2[C@H]1OCCN2C(=O)c1cc(C)[nH]c1C.
What is the InChIKey of [(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone?
The InChIKey is GDOZRWUXTVVVLF-RBSFLKMASA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-20-14-6-5-13-15(14)21-8-7-18(13)16(19)12-9-10(2)17-11(12)3/h9,13-15,17H,4-8H2,1-3H3/t13-,14-,15-/m1/s1.
What are the key properties of [(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone?
[(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone has a molecular weight of 292.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7R,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2,5-dimethyl-1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 133139635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).