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

C28H29F6NO4 — CID 118623122

IUPACmethyl 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
SMILESCOC(=O)C(C)C(c1ccc2c(c1)O[C@@H](C1CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C1)CO2)C1CC1
InChIInChI=1S/C28H29F6NO4/c1-15(26(36)37-2)25(16-3-4-16)17-5-8-22-23(10-17)39-24(14-38-22)19-12-35(13-19)11-18-9-20(27(29,30)31)6-7-21(18)28(32,33)34/h5-10,15-16,19,24-25H,3-4,11-14H2,1-2H3/t15?,24-,25?/m1/s1
InChIKeyMPYAPJXISDIBES-KBRRTDSLSA-N
MW557.53 g/mol
LogP6.30
Rot. Bonds7

About 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

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 (PubChem CID 118623122) has the molecular formula C28H29F6NO4 and a molecular weight of 557.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID118623122
Molecular FormulaC28H29F6NO4
Molecular Weight557.53 g/mol
Exact Mass557.20
IUPAC Namemethyl 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
SMILESCOC(=O)C(C)C(c1ccc2c(c1)O[C@@H](C1CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C1)CO2)C1CC1
InChIInChI=1S/C28H29F6NO4/c1-15(26(36)37-2)25(16-3-4-16)17-5-8-22-23(10-17)39-24(14-38-22)19-12-35(13-19)11-18-9-20(27(29,30)31)6-7-21(18)28(32,33)34/h5-10,15-16,19,24-25H,3-4,11-14H2,1-2H3/t15?,24-,25?/m1/s1
InChIKeyMPYAPJXISDIBES-KBRRTDSLSA-N
XLogP6.30
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.53
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

(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
methyl (2S,3R)-3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoate
CID 118301821
methyl 3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-2-methylpropanoate
CID 170133981
methyl 3-hydroxy-2-methyl-3-[3-(1-methylazetidin-3-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]propanoate
CID 123383068
3-[3-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-cyclopropyl-2-methylpropanoic acid
CID 122684884
3-[2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoic acid;cyclopropane
CID 145011400
(2S)-3-[2-[7-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 166667415
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
sodium (2S,3R)-3-[7-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]-3-cyclopropyl-2-methylpropanoate
CID 162206682
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
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
(2S,3R)-3-[(2R)-2-[1-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
CID 170654418

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(C)C(c1ccc2c(c1)O[C@@H](C1CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C1)CO2)C1CC1.
What is the InChIKey of 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?
The InChIKey is MPYAPJXISDIBES-KBRRTDSLSA-N. The full InChI is InChI=1S/C28H29F6NO4/c1-15(26(36)37-2)25(16-3-4-16)17-5-8-22-23(10-17)39-24(14-38-22)19-12-35(13-19)11-18-9-20(27(29,30)31)6-7-21(18)28(32,33)34/h5-10,15-16,19,24-25H,3-4,11-14H2,1-2H3/t15?,24-,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 557.53 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118623122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).