tert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate

C26H40N2O4 — CID 59438636

IUPACtert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCC(=O)OCC(C)(C)CN1CC2[C@H](CCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2C)C1
InChIInChI=1S/C26H40N2O4/c1-18-10-8-9-11-21(18)23-22-15-27(16-26(6,7)17-31-19(2)29)14-20(22)12-13-28(23)24(30)32-25(3,4)5/h8-11,20,22-23H,12-17H2,1-7H3/t20-,22?,23+/m1/s1
InChIKeyABZMSFMILHZXSI-FQXDTITESA-N
MW444.62 g/mol
LogP4.81
Rot. Bonds5

About tert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate

tert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (PubChem CID 59438636) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is tert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
PubChem CID59438636
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Nametert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
SMILESCC(=O)OCC(C)(C)CN1CC2[C@H](CCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2C)C1
InChIInChI=1S/C26H40N2O4/c1-18-10-8-9-11-21(18)23-22-15-27(16-26(6,7)17-31-19(2)29)14-20(22)12-13-28(23)24(30)32-25(3,4)5/h8-11,20,22-23H,12-17H2,1-7H3/t20-,22?,23+/m1/s1
InChIKeyABZMSFMILHZXSI-FQXDTITESA-N
XLogP4.81
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate with MolForge

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Related Compounds

(2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51695333
potassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 4715370
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124670975
tert-butyl 5-isocyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate
CID 159535411
tert-butyl (2R,3S)-3-amino-2-(2-bromophenyl)pyrrolidine-1-carboxylate
CID 125452269
tert-butyl (2S,3R)-3-amino-2-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671016
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124563064
tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 84814865
tert-butyl 5-cyano-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]pyrrole-1-carboxylate
CID 138703234
tert-butyl 4,4-dimethyl-2-(2-methylphenyl)pyrrolidine-1-carboxylate
CID 164551205
tert-butyl (3S,4S)-3-amino-4-(2-methylphenyl)piperidine-1-carboxylate
CID 39872168

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate (CID 59438636) is tert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is CC(=O)OCC(C)(C)CN1CC2[C@H](CCN(C(=O)OC(C)(C)C)[C@H]2c2ccccc2C)C1.
What is the InChIKey of tert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
The InChIKey is ABZMSFMILHZXSI-FQXDTITESA-N. The full InChI is InChI=1S/C26H40N2O4/c1-18-10-8-9-11-21(18)23-22-15-27(16-26(6,7)17-31-19(2)29)14-20(22)12-13-28(23)24(30)32-25(3,4)5/h8-11,20,22-23H,12-17H2,1-7H3/t20-,22?,23+/m1/s1.
What are the key properties of tert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate?
tert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate has a molecular weight of 444.62 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7aS)-2-(3-acetyloxy-2,2-dimethylpropyl)-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate is sourced from PubChem (CID 59438636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).