2-[[(4aR,7S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine

C17H28N2O3 — CID 124812149

IUPAC2-[[(4aR,7S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2Cc1ccco1
InChIInChI=1S/C17H28N2O3/c1-18(2)7-10-20-13-14-5-6-16-17(14)22-11-8-19(16)12-15-4-3-9-21-15/h3-4,9,14,16-17H,5-8,10-13H2,1-2H3/t14-,16+,17-/m0/s1
InChIKeyYYWQSROMSOGCRM-UAGQMJEPSA-N
MW308.42 g/mol
LogP1.84
Rot. Bonds7

About 2-[[(4aR,7S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine

2-[[(4aR,7S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine (PubChem CID 124812149) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-[[(4aR,7S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[(4aR,7S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine
PubChem CID124812149
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name2-[[(4aR,7S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2Cc1ccco1
InChIInChI=1S/C17H28N2O3/c1-18(2)7-10-20-13-14-5-6-16-17(14)22-11-8-19(16)12-15-4-3-9-21-15/h3-4,9,14,16-17H,5-8,10-13H2,1-2H3/t14-,16+,17-/m0/s1
InChIKeyYYWQSROMSOGCRM-UAGQMJEPSA-N
XLogP1.84
TPSA38.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(4aR,7S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

2-[[(4aS,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine
CID 124809784
2-[[(4aR,7S,7aS)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine
CID 124809783
2-[[(4aS,7aS)-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine
CID 131648505
2-[[(4aS,7S,7aS)-4-(pyridin-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine
CID 124800569
N,N-dimethyl-2-[[4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]ethanamine
CID 131650231
(4aR,7S,7aR)-4-(furan-2-ylmethyl)-7-(pyrrol-1-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124520246
(4aS,7S,7aR)-4-(furan-2-ylmethyl)-7-(1,2,4-triazol-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124797449
(4aR,7S,7aS)-4-(furan-2-ylmethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133140485
(4aS,7R,7aR)-4-(furan-2-ylmethyl)-7-(pyridin-2-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380702
N-[[(4aR,7aR)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridazine-4-carboxamide
CID 133139594
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
(3R,3aR,7aS)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124794268

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,7S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[(4aR,7S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine (CID 124812149) is 2-[[(4aR,7S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[(4aR,7S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[(4aR,7S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine is CN(C)CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2Cc1ccco1.
What is the InChIKey of 2-[[(4aR,7S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine?
The InChIKey is YYWQSROMSOGCRM-UAGQMJEPSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-18(2)7-10-20-13-14-5-6-16-17(14)22-11-8-19(16)12-15-4-3-9-21-15/h3-4,9,14,16-17H,5-8,10-13H2,1-2H3/t14-,16+,17-/m0/s1.
What are the key properties of 2-[[(4aR,7S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine?
2-[[(4aR,7S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine has a molecular weight of 308.42 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,7S,7aS)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 124812149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).