8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

C22H29NO6 — CID 86612948

IUPAC8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(OCCO)cc2)CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO6/c1-22(2,3)29-21(26)23-15-7-10-18(23)19(20(25)27-4)17(13-15)14-5-8-16(9-6-14)28-12-11-24/h5-6,8-9,15,18,24H,7,10-13H2,1-4H3
InChIKeyDCYLSKZMPYUWQD-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.16
Rot. Bonds5

About 8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (PubChem CID 86612948) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
PubChem CID86612948
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(OCCO)cc2)CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO6/c1-22(2,3)29-21(26)23-15-7-10-18(23)19(20(25)27-4)17(13-15)14-5-8-16(9-6-14)28-12-11-24/h5-6,8-9,15,18,24H,7,10-13H2,1-4H3
InChIKeyDCYLSKZMPYUWQD-UHFFFAOYSA-N
XLogP3.16
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate with MolForge

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Related Compounds

7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
CID 143189215
methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(4-methylsulfonylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747186
tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968912
9-O-tert-butyl 6-O-methyl 7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-6,9-dicarboxylate
CID 86609177
methyl (1R,5S)-3-(4-acetylphenyl)-8-(propan-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067632
tert-butyl (2S,5R)-2-[(4-methoxycarbonylphenoxy)methyl]-5-phenylpyrrolidine-1-carboxylate
CID 20737850
methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068332
methyl (1S,5R)-3-(4-acetylphenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 102035467
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
tert-butyl (2S,5S)-2-[(4-methoxycarbonylphenoxy)methyl]-5-methylpyrrolidine-1-carboxylate
CID 58778563
tert-butyl 3-hydroxy-3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963521
tert-butyl 3-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxylate
CID 67264350

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (CID 86612948) is 8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is COC(=O)C1=C(c2ccc(OCCO)cc2)CC2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The InChIKey is DCYLSKZMPYUWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6/c1-22(2,3)29-21(26)23-15-7-10-18(23)19(20(25)27-4)17(13-15)14-5-8-16(9-6-14)28-12-11-24/h5-6,8-9,15,18,24H,7,10-13H2,1-4H3.
What are the key properties of 8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate has a molecular weight of 403.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-methyl 3-[4-(2-hydroxyethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is sourced from PubChem (CID 86612948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).