tert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate

C19H32N2O4 — CID 3622114

IUPACtert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C19H32N2O4/c1-18(2,3)25-17(23)21-11-6-8-15(21)16(22)20-12-10-19(24)9-5-4-7-14(19)13-20/h14-15,24H,4-13H2,1-3H3
InChIKeyMRERUUXNOAWNLS-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.54
Rot. Bonds1

About tert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate

tert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 3622114) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is tert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate
PubChem CID3622114
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Nametert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C19H32N2O4/c1-18(2,3)25-17(23)21-11-6-8-15(21)16(22)20-12-10-19(24)9-5-4-7-14(19)13-20/h14-15,24H,4-13H2,1-3H3
InChIKeyMRERUUXNOAWNLS-UHFFFAOYSA-N
XLogP2.54
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]pyrrolidine-1-carboxylate
CID 7001870
tert-butyl (3R)-3-(1-hydroxycyclopropyl)piperidine-1-carboxylate
CID 130757419
tert-butyl (2S)-2-(azepane-1-carbonyl)pyrrolidine-1-carboxylate
CID 10469863
tert-butyl (2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 119039985
tert-butyl (4aR,8aR)-8a-hydroxy-1,3,4,4a,5,6,7,8-octahydroisoquinoline-2-carboxylate
CID 178203012
tert-butyl (2R)-2-[4-(dimethylamino)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 143899487
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
tert-butyl 2-[3-(1,3-dioxolan-2-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 56547651
(2S)-1-[(2R)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 124604992
ethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate
CID 110677869
methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 94014523
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(4-methylpyrrolidin-3-yl)methanone
CID 81103248

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate (CID 3622114) is tert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of tert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is MRERUUXNOAWNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O4/c1-18(2,3)25-17(23)21-11-6-8-15(21)16(22)20-12-10-19(24)9-5-4-7-14(19)13-20/h14-15,24H,4-13H2,1-3H3.
What are the key properties of tert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 352.48 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 3622114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).