tert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H39NO6 — CID 166658898

IUPACtert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)[C@@H](C)[C@H](c1ccc2c(c1)O[C@H](C1C[C@@H]3CC[C@@H](C1)N3C(=O)OC(C)(C)C)CC2=O)C1CC1
InChIInChI=1S/C29H39NO6/c1-16(27(32)34-5)26(17-6-7-17)18-8-11-22-23(31)15-24(35-25(22)14-18)19-12-20-9-10-21(13-19)30(20)28(33)36-29(2,3)4/h8,11,14,16-17,19-21,24,26H,6-7,9-10,12-13,15H2,1-5H3/t16-,20-,21-,24-,26-/m0/s1
InChIKeyCVTGFSMGFQVEQS-UUUDFNSGSA-N
MW497.63 g/mol
LogP5.50
Rot. Bonds5

About tert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166658898) has the molecular formula C29H39NO6 and a molecular weight of 497.63 g/mol. Its IUPAC name is tert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID166658898
Molecular FormulaC29H39NO6
Molecular Weight497.63 g/mol
Exact Mass497.28
IUPAC Nametert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)[C@@H](C)[C@H](c1ccc2c(c1)O[C@H](C1C[C@@H]3CC[C@@H](C1)N3C(=O)OC(C)(C)C)CC2=O)C1CC1
InChIInChI=1S/C29H39NO6/c1-16(27(32)34-5)26(17-6-7-17)18-8-11-22-23(31)15-24(35-25(22)14-18)19-12-20-9-10-21(13-19)30(20)28(33)36-29(2,3)4/h8,11,14,16-17,19-21,24,26H,6-7,9-10,12-13,15H2,1-5H3/t16-,20-,21-,24-,26-/m0/s1
InChIKeyCVTGFSMGFQVEQS-UUUDFNSGSA-N
XLogP5.50
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.63
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate
CID 130274876
tert-butyl 6-[7-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-3,4-dihydro-2H-chromen-2-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166658890
tert-butyl 3-(7-methoxy-4-oxo-2,3-dihydrochromen-2-yl)azetidine-1-carboxylate
CID 121301333
(2S,3R)-3-cyclopropyl-2-methyl-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 170654468
CID 146225264
CID 146225264
tert-butyl 3-[1-[5-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2-methylphenoxy]-2-hydroxyethyl]azetidine-1-carboxylate
CID 123611106
methyl 3-[(3S)-3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-cyclopropyl-2-methylpropanoate
CID 118623122
methyl 3-cyclopropyl-3-[4-hydroxy-4'-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3,4-dihydrochromene-2,1'-cyclohexane]-7-yl]-2-methylpropanoate
CID 146225078
tert-butyl 3-[[1-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123817688
tert-butyl 4-[[7-(3-methoxy-2-methyl-3-oxopropyl)-4-oxo-2,3-dihydrochromen-2-yl]methyl]piperidine-1-carboxylate;cyclopropane
CID 142371141
methyl (3R)-3-cyclopropyl-2-methyl-3-phenylpropanoate
CID 146351173
tert-butyl (1R,3S,4S)-3-[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430709

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 166658898) is tert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)[C@@H](C)[C@H](c1ccc2c(c1)O[C@H](C1C[C@@H]3CC[C@@H](C1)N3C(=O)OC(C)(C)C)CC2=O)C1CC1.
What is the InChIKey of tert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CVTGFSMGFQVEQS-UUUDFNSGSA-N. The full InChI is InChI=1S/C29H39NO6/c1-16(27(32)34-5)26(17-6-7-17)18-8-11-22-23(31)15-24(35-25(22)14-18)19-12-20-9-10-21(13-19)30(20)28(33)36-29(2,3)4/h8,11,14,16-17,19-21,24,26H,6-7,9-10,12-13,15H2,1-5H3/t16-,20-,21-,24-,26-/m0/s1.
What are the key properties of tert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 497.63 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-3-[(2S)-7-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]-4-oxo-2,3-dihydrochromen-2-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166658898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).