2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid

C25H31ClN2O5 — CID 69142409

IUPAC2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)O)C(Cc2cccc(OCCc3cccc(Cl)c3)c2)C1
InChIInChI=1S/C25H31ClN2O5/c1-25(2,3)33-24(31)27-11-12-28(23(29)30)21(17-27)15-19-7-5-9-22(16-19)32-13-10-18-6-4-8-20(26)14-18/h4-9,14,16,21H,10-13,15,17H2,1-3H3,(H,29,30)
InChIKeyYXOQNRVUXGQWBL-UHFFFAOYSA-N
MW474.99 g/mol
LogP5.10
Rot. Bonds6

About 2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid

2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid (PubChem CID 69142409) has the molecular formula C25H31ClN2O5 and a molecular weight of 474.99 g/mol. Its IUPAC name is 2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
PubChem CID69142409
Molecular FormulaC25H31ClN2O5
Molecular Weight474.99 g/mol
Exact Mass474.19
IUPAC Name2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)O)C(Cc2cccc(OCCc3cccc(Cl)c3)c2)C1
InChIInChI=1S/C25H31ClN2O5/c1-25(2,3)33-24(31)27-11-12-28(23(29)30)21(17-27)15-19-7-5-9-22(16-19)32-13-10-18-6-4-8-20(26)14-18/h4-9,14,16,21H,10-13,15,17H2,1-3H3,(H,29,30)
InChIKeyYXOQNRVUXGQWBL-UHFFFAOYSA-N
XLogP5.10
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.99
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71646987
ditert-butyl (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylate
CID 59325118
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
tert-butyl (3R)-3-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171783
tert-butyl (3aR,6aS)-5-[2-(3-chlorophenyl)ethylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118270811
tert-butyl (4S)-4-[(3-chlorophenyl)methyl]-2,2-dioxooxathiazolidine-3-carboxylate
CID 87254310
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
CID 178043404
CID 178043404
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70972533
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid (CID 69142409) is 2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCN(C(=O)O)C(Cc2cccc(OCCc3cccc(Cl)c3)c2)C1.
What is the InChIKey of 2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
The InChIKey is YXOQNRVUXGQWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O5/c1-25(2,3)33-24(31)27-11-12-28(23(29)30)21(17-27)15-19-7-5-9-22(16-19)32-13-10-18-6-4-8-20(26)14-18/h4-9,14,16,21H,10-13,15,17H2,1-3H3,(H,29,30).
What are the key properties of 2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid?
2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid has a molecular weight of 474.99 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69142409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).