[1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C22H25ClFNO4 — CID 145115648

IUPAC[1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OC(Cc1ccccc1)Cc1ccc(F)cc1Cl
InChIInChI=1S/C22H25ClFNO4/c1-22(2,3)29-21(27)25-14-20(26)28-18(11-15-7-5-4-6-8-15)12-16-9-10-17(24)13-19(16)23/h4-10,13,18H,11-12,14H2,1-3H3,(H,25,27)
InChIKeyUYZUOKPDLNWJQX-UHFFFAOYSA-N
MW421.90 g/mol
LogP4.70
Rot. Bonds7

About [1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 145115648) has the molecular formula C22H25ClFNO4 and a molecular weight of 421.90 g/mol. Its IUPAC name is [1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID145115648
Molecular FormulaC22H25ClFNO4
Molecular Weight421.90 g/mol
Exact Mass421.15
IUPAC Name[1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NCC(=O)OC(Cc1ccccc1)Cc1ccc(F)cc1Cl
InChIInChI=1S/C22H25ClFNO4/c1-22(2,3)29-21(27)25-14-20(26)28-18(11-15-7-5-4-6-8-15)12-16-9-10-17(24)13-19(16)23/h4-10,13,18H,11-12,14H2,1-3H3,(H,25,27)
InChIKeyUYZUOKPDLNWJQX-UHFFFAOYSA-N
XLogP4.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 139472872
1-(3-methoxyphenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 145115605
1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol
CID 145115667
methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
2-benzyl-3-(2-chloro-4-fluorophenyl)propan-1-ol
CID 66058724
[2-(benzylamino)-2-oxo-1-phenylethyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 122606960
tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916060
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11851409
tert-butyl N-[3-(3-chlorophenyl)-2-oxopropyl]carbamate
CID 59029504
tert-butyl N-(2-benzyl-3-oxohexyl)carbamate
CID 11208944
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 145115648) is [1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NCC(=O)OC(Cc1ccccc1)Cc1ccc(F)cc1Cl.
What is the InChIKey of [1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is UYZUOKPDLNWJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFNO4/c1-22(2,3)29-21(27)25-14-20(26)28-18(11-15-7-5-4-6-8-15)12-16-9-10-17(24)13-19(16)23/h4-10,13,18H,11-12,14H2,1-3H3,(H,25,27).
What are the key properties of [1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 421.90 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 145115648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).