ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C23H27ClFNO4 — CID 59607556

IUPACethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H27ClFNO4/c1-5-29-21(27)14-18(26-22(28)30-23(2,3)4)12-15-6-8-16(9-7-15)19-13-17(24)10-11-20(19)25/h6-11,13,18H,5,12,14H2,1-4H3,(H,26,28)/t18-/m1/s1
InChIKeyLXUGKWLZOUKJNB-GOSISDBHSA-N
MW435.92 g/mol
LogP5.54
Rot. Bonds7

About ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 59607556) has the molecular formula C23H27ClFNO4 and a molecular weight of 435.92 g/mol. Its IUPAC name is ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID59607556
Molecular FormulaC23H27ClFNO4
Molecular Weight435.92 g/mol
Exact Mass435.16
IUPAC Nameethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H27ClFNO4/c1-5-29-21(27)14-18(26-22(28)30-23(2,3)4)12-15-6-8-16(9-7-15)19-13-17(24)10-11-20(19)25/h6-11,13,18H,5,12,14H2,1-4H3,(H,26,28)/t18-/m1/s1
InChIKeyLXUGKWLZOUKJNB-GOSISDBHSA-N
XLogP5.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.92
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123473819
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(dimethylamino)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123396021
ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 118260957
benzyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 167067758
ethyl (3R)-4-[4-(3-methylphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 163619613
[(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethoxycarbonyl-1-(4-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] sulfite
CID 118252244
ethyl (3R)-5-[4-(2-chloro-5-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 147262262
4-[[(2R)-1-[4-(5-chloro-2-hydroxyphenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 59607818
tert-butyl N-[(2R)-1-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(2,2,5-trimethyl-4-methylidene-6-oxo-1,3-dioxan-5-yl)propan-2-yl]carbamate
CID 118287431
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768
(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid
CID 134170662
ethyl (3R)-3-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 149101647

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 59607556) is ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOC(=O)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is LXUGKWLZOUKJNB-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27ClFNO4/c1-5-29-21(27)14-18(26-22(28)30-23(2,3)4)12-15-6-8-16(9-7-15)19-13-17(24)10-11-20(19)25/h6-11,13,18H,5,12,14H2,1-4H3,(H,26,28)/t18-/m1/s1.
What are the key properties of ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 435.92 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 59607556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).