methyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate

C25H30N2O5 — CID 90282720

IUPACmethyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)C1C[C@@H]2OC(N(C)C)=N[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H30N2O5/c1-27(2)25-26-21-20(32-25)14-19(24(28)29-3)22(30-15-17-10-6-4-7-11-17)23(21)31-16-18-12-8-5-9-13-18/h4-13,19-23H,14-16H2,1-3H3/t19?,20-,21-,22+,23+/m0/s1
InChIKeyLUKMZWPLEVOGDA-BJHAUBCZSA-N
MW438.52 g/mol
LogP3.04
Rot. Bonds7

About methyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate

methyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate (PubChem CID 90282720) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is methyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate
PubChem CID90282720
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Namemethyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)C1C[C@@H]2OC(N(C)C)=N[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H30N2O5/c1-27(2)25-26-21-20(32-25)14-19(24(28)29-3)22(30-15-17-10-6-4-7-11-17)23(21)31-16-18-12-8-5-9-13-18/h4-13,19-23H,14-16H2,1-3H3/t19?,20-,21-,22+,23+/m0/s1
InChIKeyLUKMZWPLEVOGDA-BJHAUBCZSA-N
XLogP3.04
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate with MolForge

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Related Compounds

iodo (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate
CID 144532332
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
(3aS,4R,5R,6S,7aS)-N-ethyl-6-(fluoromethyl)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
CID 71152529
methyl (1S,4R)-4-phenylmethoxycyclopent-2-ene-1-carboxylate
CID 155424697
2-(dimethylamino)-6-(phenylmethoxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
CID 14556917
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
methyl (2R,4R)-6-oxo-4-phenylmethoxyoxane-2-carboxylate
CID 23255946
methyl (2R,3R,5R)-3,5-dihydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 163625128
2-O-benzyl 1-O-methyl (1S,2R,4R)-4-(methoxymethoxy)cyclopentane-1,2-dicarboxylate
CID 135013218
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
dimethyl (1R,4S,7R,8R)-7,8-bis(phenylmethoxy)bicyclo[2.2.2]octa-2,5-diene-2,3-dicarboxylate
CID 10862991
methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 102370724

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate?
The IUPAC name of methyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate (CID 90282720) is methyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for methyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for methyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate is COC(=O)C1C[C@@H]2OC(N(C)C)=N[C@@H]2[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of methyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate?
The InChIKey is LUKMZWPLEVOGDA-BJHAUBCZSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-27(2)25-26-21-20(32-25)14-19(24(28)29-3)22(30-15-17-10-6-4-7-11-17)23(21)31-16-18-12-8-5-9-13-18/h4-13,19-23H,14-16H2,1-3H3/t19?,20-,21-,22+,23+/m0/s1.
What are the key properties of methyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate?
methyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,5R,6S,7aS)-2-(dimethylamino)-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 90282720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).