methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate

C21H29NO6 — CID 102302174

IUPACmethyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CCCCN2O[C@@H]1C1(CCOCc2ccccc2)OCCO1
InChIInChI=1S/C21H29NO6/c1-24-20(23)18-17-9-5-6-11-22(17)28-19(18)21(26-13-14-27-21)10-12-25-15-16-7-3-2-4-8-16/h2-4,7-8,17-19H,5-6,9-15H2,1H3/t17-,18+,19+/m1/s1
InChIKeyBZTXMCSQKVWYLW-QYZOEREBSA-N
MW391.46 g/mol
LogP2.29
Rot. Bonds7

About methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate

methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate (PubChem CID 102302174) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
PubChem CID102302174
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Namemethyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H]2CCCCN2O[C@@H]1C1(CCOCc2ccccc2)OCCO1
InChIInChI=1S/C21H29NO6/c1-24-20(23)18-17-9-5-6-11-22(17)28-19(18)21(26-13-14-27-21)10-12-25-15-16-7-3-2-4-8-16/h2-4,7-8,17-19H,5-6,9-15H2,1H3/t17-,18+,19+/m1/s1
InChIKeyBZTXMCSQKVWYLW-QYZOEREBSA-N
XLogP2.29
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate with MolForge

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Related Compounds

(3aS,7S,7aS)-2,2-dimethyl-6-[(2R)-3-methyl-1-phenylmethoxybutan-2-yl]-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one
CID 11177207
[(2S)-2-[(2S,3aR,5R,7R)-2-ethoxy-5-methyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-7-yl]-3-(2-methyl-1,3-dioxolan-2-yl)propyl] benzoate
CID 155930845
methyl (2R,3R,3aR)-3-(3-phenylmethoxypropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
CID 10882567
methyl 3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate
CID 12389176
methyl (2R,3R,3aR)-2-[(1R)-1-hydroxy-3-phenylmethoxypropyl]-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-3-carboxylate
CID 15247995
methyl (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate
CID 15939288
Armjdzdnbarsfd-qzwwfdlisa-
CID 21728598
methyl (2R)-2-[2-(1-methylidene-3,5,6,7,8,8a-hexahydro-2H-indolizin-2-yl)ethyl]-3-phenylmethoxyhexanoate
CID 89128719
2,2-dimethyl-6-(3-methyl-1-phenylmethoxybutan-2-yl)-7-(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-d]oxazin-4-one
CID 5252362
(1R,2R,5S,6S)-5-methyl-5-phenylmethoxy-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
CID 10334352
methyl (2R,3R,3aR)-2-[(1R)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10502598
methyl (2S,3S,3aR)-2-[(1R)-1-methylsulfonyloxy-3-phenylmethoxypropyl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate
CID 10550419

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
The IUPAC name of methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate (CID 102302174) is methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
The canonical SMILES for methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate is COC(=O)[C@H]1[C@H]2CCCCN2O[C@@H]1C1(CCOCc2ccccc2)OCCO1.
What is the InChIKey of methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
The InChIKey is BZTXMCSQKVWYLW-QYZOEREBSA-N. The full InChI is InChI=1S/C21H29NO6/c1-24-20(23)18-17-9-5-6-11-22(17)28-19(18)21(26-13-14-27-21)10-12-25-15-16-7-3-2-4-8-16/h2-4,7-8,17-19H,5-6,9-15H2,1H3/t17-,18+,19+/m1/s1.
What are the key properties of methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate?
methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,3aR)-2-[2-(2-phenylmethoxyethyl)-1,3-dioxolan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-3-carboxylate is sourced from PubChem (CID 102302174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).