methyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate

C17H23NO4 — CID 172896551

IUPACmethyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCO[C@H]3C[C@H](CO)C[C@@H]32)cc1
InChIInChI=1S/C17H23NO4/c1-21-17(20)14-4-2-12(3-5-14)10-18-6-7-22-16-9-13(11-19)8-15(16)18/h2-5,13,15-16,19H,6-11H2,1H3/t13-,15+,16+/m1/s1
InChIKeyQINJKWFECXIGRL-KBMXLJTQSA-N
MW305.37 g/mol
LogP1.44
Rot. Bonds4

About methyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate

methyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate (PubChem CID 172896551) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate
PubChem CID172896551
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCO[C@H]3C[C@H](CO)C[C@@H]32)cc1
InChIInChI=1S/C17H23NO4/c1-21-17(20)14-4-2-12(3-5-14)10-18-6-7-22-16-9-13(11-19)8-15(16)18/h2-5,13,15-16,19H,6-11H2,1H3/t13-,15+,16+/m1/s1
InChIKeyQINJKWFECXIGRL-KBMXLJTQSA-N
XLogP1.44
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate with MolForge

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Related Compounds

formic acid;methyl 5-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyridine-3-carboxylate
CID 154923169
[(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 172896431
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-[(2-methylpyrrolidin-1-yl)methyl]benzoate
CID 54882617
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 62274393
[(4aS,6R)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154570358
methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135182157
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433
methyl 4-[[2-(aminomethyl)-4-methylpiperazin-1-yl]methyl]benzoate
CID 80505658
(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155830202
2-[[(4aS,6S,7aS)-4-(furan-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 124520979

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate (CID 172896551) is methyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCO[C@H]3C[C@H](CO)C[C@@H]32)cc1.
What is the InChIKey of methyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate?
The InChIKey is QINJKWFECXIGRL-KBMXLJTQSA-N. The full InChI is InChI=1S/C17H23NO4/c1-21-17(20)14-4-2-12(3-5-14)10-18-6-7-22-16-9-13(11-19)8-15(16)18/h2-5,13,15-16,19H,6-11H2,1H3/t13-,15+,16+/m1/s1.
What are the key properties of methyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate?
methyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate has a molecular weight of 305.37 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]methyl]benzoate is sourced from PubChem (CID 172896551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).