(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

C18H23F3N2O4 — CID 7009980

IUPAC(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN([C@@H](C(=O)O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(26)23-10-8-22(9-11-23)14(15(24)25)12-4-6-13(7-5-12)18(19,20)21/h4-7,14H,8-11H2,1-3H3,(H,24,25)/t14-/m1/s1
InChIKeyNQRDPCITYZSTPP-CQSZACIVSA-N
MW388.39 g/mol
LogP3.38
Rot. Bonds3

About (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid

(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 7009980) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID7009980
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Name(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN([C@@H](C(=O)O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(26)23-10-8-22(9-11-23)14(15(24)25)12-4-6-13(7-5-12)18(19,20)21/h4-7,14H,8-11H2,1-3H3,(H,24,25)/t14-/m1/s1
InChIKeyNQRDPCITYZSTPP-CQSZACIVSA-N
XLogP3.38
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid with MolForge

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Related Compounds

(2R)-2-(4-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 7146121
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-naphthalen-2-ylacetic acid
CID 2762256
2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 70916227
tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151027
tert-butyl 4-[2-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178149636
tert-butyl 4-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)piperazine-1-carboxylate
CID 60587742
2-(2-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 2762218
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
2-(3,4-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 83977734
tert-butyl 4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]piperazine-1-carboxylate
CID 56516870
tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 155344135
ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 18348177

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 7009980) is (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is CC(C)(C)OC(=O)N1CCN([C@@H](C(=O)O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is NQRDPCITYZSTPP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(26)23-10-8-22(9-11-23)14(15(24)25)12-4-6-13(7-5-12)18(19,20)21/h4-7,14H,8-11H2,1-3H3,(H,24,25)/t14-/m1/s1.
What are the key properties of (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid?
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 388.39 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 7009980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).