2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone

C19H28N2O4 — CID 97365493

IUPAC2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(CN2CCO[C@H]3[C@H](OCC(=O)N4CCCC4)CC[C@@H]32)o1
InChIInChI=1S/C19H28N2O4/c1-14-4-5-15(25-14)12-21-10-11-23-19-16(21)6-7-17(19)24-13-18(22)20-8-2-3-9-20/h4-5,16-17,19H,2-3,6-13H2,1H3/t16-,17+,19+/m0/s1
InChIKeyTYMRFMLGYZBNHG-YQVWRLOYSA-N
MW348.44 g/mol
LogP1.96
Rot. Bonds5

About 2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone

2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone (PubChem CID 97365493) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
PubChem CID97365493
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
SMILESCc1ccc(CN2CCO[C@H]3[C@H](OCC(=O)N4CCCC4)CC[C@@H]32)o1
InChIInChI=1S/C19H28N2O4/c1-14-4-5-15(25-14)12-21-10-11-23-19-16(21)6-7-17(19)24-13-18(22)20-8-2-3-9-20/h4-5,16-17,19H,2-3,6-13H2,1H3/t16-,17+,19+/m0/s1
InChIKeyTYMRFMLGYZBNHG-YQVWRLOYSA-N
XLogP1.96
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[[(4aS,7R,7aR)-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 97380647
(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380518
2-[[(4aS,7R,7aR)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 97365496
2-[[(4aS,7R,7aR)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 97365499
2-[[(4aS,7R,7aR)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 171696402
(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155837621
(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-7-(3-pyrazol-1-ylpropoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171695644
N-[[(4aR,7S,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide
CID 124816462
5-[(5-methylfuran-2-yl)methyl]-9-(pyridin-4-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131653263
(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
(4aS,7S,7aR)-4-[(4,5-dimethylfuran-2-yl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155849121
[(4aR,7R,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone
CID 133139634

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone (CID 97365493) is 2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone is Cc1ccc(CN2CCO[C@H]3[C@H](OCC(=O)N4CCCC4)CC[C@@H]32)o1.
What is the InChIKey of 2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is TYMRFMLGYZBNHG-YQVWRLOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-14-4-5-15(25-14)12-21-10-11-23-19-16(21)6-7-17(19)24-13-18(22)20-8-2-3-9-20/h4-5,16-17,19H,2-3,6-13H2,1H3/t16-,17+,19+/m0/s1.
What are the key properties of 2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone?
2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 348.44 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,7R,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 97365493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).