tert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate

C20H34N2O5 — CID 124882369

IUPACtert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCOC(=O)CC(C)(C)CC(=O)N1CC[C@@H]2[C@H](CCN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H34N2O5/c1-19(2,3)27-18(25)22-10-7-14-13-21(9-8-15(14)22)16(23)11-20(4,5)12-17(24)26-6/h14-15H,7-13H2,1-6H3/t14-,15-/m1/s1
InChIKeyUKMVHONIOUSOTR-HUUCEWRRSA-N
MW382.50 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 124882369) has the molecular formula C20H34N2O5 and a molecular weight of 382.50 g/mol. Its IUPAC name is tert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID124882369
Molecular FormulaC20H34N2O5
Molecular Weight382.50 g/mol
Exact Mass382.25
IUPAC Nametert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCOC(=O)CC(C)(C)CC(=O)N1CC[C@@H]2[C@H](CCN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H34N2O5/c1-19(2,3)27-18(25)22-10-7-14-13-21(9-8-15(14)22)16(23)11-20(4,5)12-17(24)26-6/h14-15H,7-13H2,1-6H3/t14-,15-/m1/s1
InChIKeyUKMVHONIOUSOTR-HUUCEWRRSA-N
XLogP2.82
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126750089
(2Z)-5-methyl-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]hexa-2,4-dienoic acid;propane
CID 145290672
tert-butyl 2-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 77421281
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-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 22184663
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl (6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68748334
tert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 53385276
tert-butyl 5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 135394930
tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 72698658
tert-butyl (2R)-2-[(2S)-oxiran-2-yl]azetidine-1-carboxylate
CID 58697632

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate (CID 124882369) is tert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate is COC(=O)CC(C)(C)CC(=O)N1CC[C@@H]2[C@H](CCN2C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is UKMVHONIOUSOTR-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H34N2O5/c1-19(2,3)27-18(25)22-10-7-14-13-21(9-8-15(14)22)16(23)11-20(4,5)12-17(24)26-6/h14-15H,7-13H2,1-6H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 124882369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).