tert-butyl 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate

C33H41ClFNO4 — CID 46917408

IUPACtert-butyl 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate
SMILESCc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C33H41ClFNO4/c1-21-16-24(13-14-26(21)31(38)40-32(3,4)5)28-11-9-8-10-27(28)22(2)39-20-25(37)19-36-33(6,7)18-23-12-15-29(34)30(35)17-23/h8-17,22,25,36-37H,18-20H2,1-7H3/t22-,25-/m1/s1
InChIKeyGQXXHYSOUVPUKC-RCZVLFRGSA-N
MW570.15 g/mol
LogP7.46
Rot. Bonds11

About tert-butyl 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate

tert-butyl 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate (PubChem CID 46917408) has the molecular formula C33H41ClFNO4 and a molecular weight of 570.15 g/mol. Its IUPAC name is tert-butyl 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate
PubChem CID46917408
Molecular FormulaC33H41ClFNO4
Molecular Weight570.15 g/mol
Exact Mass569.27
IUPAC Nametert-butyl 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate
SMILESCc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C33H41ClFNO4/c1-21-16-24(13-14-26(21)31(38)40-32(3,4)5)28-11-9-8-10-27(28)22(2)39-20-25(37)19-36-33(6,7)18-23-12-15-29(34)30(35)17-23/h8-17,22,25,36-37H,18-20H2,1-7H3/t22-,25-/m1/s1
InChIKeyGQXXHYSOUVPUKC-RCZVLFRGSA-N
XLogP7.46
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.15
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Encaleret
CID 46917559
4-((7S)-7-{[(2R)-2-(4-Chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)-2-fluorobenzoic Acid
CID 24950570
Encaleret sulfate
CID 51049993
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid
CID 10092953
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-methylbenzoic acid
CID 24822472
4-((7S)-7-{[(2R)-2-(4-Chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)-3-fluorobenzoic Acid
CID 24949883
4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 51347014
2'-[1-[(2R)-2-hydroxy-3-[[2-methyl-1-(naphthalen-2-yl)propan-2-yl]amino]propoxy]ethyl]biphenyl-4-carboxylic acid
CID 53318971
4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid
CID 51346981
4-[3-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid
CID 53318993
4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
CID 53325543
6-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 54586368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate?
The IUPAC name of tert-butyl 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate (CID 46917408) is tert-butyl 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate is Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate?
The InChIKey is GQXXHYSOUVPUKC-RCZVLFRGSA-N. The full InChI is InChI=1S/C33H41ClFNO4/c1-21-16-24(13-14-26(21)31(38)40-32(3,4)5)28-11-9-8-10-27(28)22(2)39-20-25(37)19-36-33(6,7)18-23-12-15-29(34)30(35)17-23/h8-17,22,25,36-37H,18-20H2,1-7H3/t22-,25-/m1/s1.
What are the key properties of tert-butyl 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate?
tert-butyl 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate has a molecular weight of 570.15 g/mol, XLogP of 7.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoate is sourced from PubChem (CID 46917408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).