methyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate

C24H33NO3 — CID 153288447

IUPACmethyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@H](c1ccc2c(c1)OC(C1C[C@H]3CC[C@@H](C1)N3)CC2)C1CC1
InChIInChI=1S/C24H33NO3/c1-14(24(26)27-2)23(16-4-5-16)17-6-3-15-7-10-21(28-22(15)13-17)18-11-19-8-9-20(12-18)25-19/h3,6,13-14,16,18-21,23,25H,4-5,7-12H2,1-2H3/t14-,18?,19-,20+,21?,23-/m0/s1
InChIKeyAFKXKZJNDSVMPT-UYHOJXMPSA-N
MW383.53 g/mol
LogP4.21
Rot. Bonds5

About methyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate

methyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate (PubChem CID 153288447) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is methyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate
PubChem CID153288447
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Namemethyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@H](c1ccc2c(c1)OC(C1C[C@H]3CC[C@@H](C1)N3)CC2)C1CC1
InChIInChI=1S/C24H33NO3/c1-14(24(26)27-2)23(16-4-5-16)17-6-3-15-7-10-21(28-22(15)13-17)18-11-19-8-9-20(12-18)25-19/h3,6,13-14,16,18-21,23,25H,4-5,7-12H2,1-2H3/t14-,18?,19-,20+,21?,23-/m0/s1
InChIKeyAFKXKZJNDSVMPT-UYHOJXMPSA-N
XLogP4.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

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-[8-(1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl)-2,3,4,5-tetrahydro-1-benzoxepin-2-yl]azetidine-1-carboxylate
CID 130274876
methyl (2R,3R)-3-cyclopropyl-2-methyl-3-spiro[3,4-dihydrochromene-2,4'-piperidine]-7-ylpropanoate
CID 146224999
methyl 3-cyclopropyl-2-methyl-3-[2-[2-[3-(trifluoromethyl)-2-pyridinyl]-2-azaspiro[3.3]heptan-6-yl]-3,4-dihydro-2H-chromen-7-yl]propanoate
CID 134588643
(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
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
methyl (2S,3R)-3-[1'-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
CID 150944192
methyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate
CID 118865431
lithium;(3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;methyl (3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate;hydroxide
CID 159633460
3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 166658917
methyl (3R)-3-cyclopropyl-2-methyl-3-phenylpropanoate
CID 146351173
(2S,3R)-3-[(2S)-2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 170654432

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate?
The IUPAC name of methyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate (CID 153288447) is methyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate is COC(=O)[C@@H](C)[C@H](c1ccc2c(c1)OC(C1C[C@H]3CC[C@@H](C1)N3)CC2)C1CC1.
What is the InChIKey of methyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate?
The InChIKey is AFKXKZJNDSVMPT-UYHOJXMPSA-N. The full InChI is InChI=1S/C24H33NO3/c1-14(24(26)27-2)23(16-4-5-16)17-6-3-15-7-10-21(28-22(15)13-17)18-11-19-8-9-20(12-18)25-19/h3,6,13-14,16,18-21,23,25H,4-5,7-12H2,1-2H3/t14-,18?,19-,20+,21?,23-/m0/s1.
What are the key properties of methyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate?
methyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate has a molecular weight of 383.53 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[2-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoate is sourced from PubChem (CID 153288447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).