2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid

C17H24ClN3O4 — CID 53273943

IUPAC2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(NC(C(=O)O)c2ccccc2Cl)CC1
InChIInChI=1S/C17H24ClN3O4/c1-17(2,3)25-16(24)20-8-10-21(11-9-20)19-14(15(22)23)12-6-4-5-7-13(12)18/h4-7,14,19H,8-11H2,1-3H3,(H,22,23)
InChIKeyONQKZDORDCMCHO-UHFFFAOYSA-N
MW369.85 g/mol
LogP2.52
Rot. Bonds4

About 2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid

2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid (PubChem CID 53273943) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid.

Molecular Properties

Compound Name2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid
PubChem CID53273943
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Name2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N1CCN(NC(C(=O)O)c2ccccc2Cl)CC1
InChIInChI=1S/C17H24ClN3O4/c1-17(2,3)25-16(24)20-8-10-21(11-9-20)19-14(15(22)23)12-6-4-5-7-13(12)18/h4-7,14,19H,8-11H2,1-3H3,(H,22,23)
InChIKeyONQKZDORDCMCHO-UHFFFAOYSA-N
XLogP2.52
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid
CID 53273863
tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 58786608
tert-butyl 4-[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111801073
tert-butyl 4-[2-(2-chlorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 108900441
2-(2-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 2762218
tert-butyl 4-[[2-amino-2-(2-chlorophenyl)ethoxy]methyl]piperidine-1-carboxylate
CID 69309645
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
(2R)-2-(2-chlorophenyl)-2-(methylamino)acetic acid
CID 51886753
tert-butyl 4-[2-(1-hydroxyethyl)anilino]piperidine-1-carboxylate
CID 57248020
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
CID 162081451
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid?
The IUPAC name of 2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid (CID 53273943) is 2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid.
What is the SMILES notation for 2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid?
The canonical SMILES for 2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid is CC(C)(C)OC(=O)N1CCN(NC(C(=O)O)c2ccccc2Cl)CC1.
What is the InChIKey of 2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid?
The InChIKey is ONQKZDORDCMCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-17(2,3)25-16(24)20-8-10-21(11-9-20)19-14(15(22)23)12-6-4-5-7-13(12)18/h4-7,14,19H,8-11H2,1-3H3,(H,22,23).
What are the key properties of 2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid?
2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid has a molecular weight of 369.85 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]amino]acetic acid is sourced from PubChem (CID 53273943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).