2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid

C18H26N2O4 — CID 45073090

IUPAC2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
SMILESCC[C@@H]1CN(c2ccccc2C(=O)O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O4/c1-5-13-12-19(15-9-7-6-8-14(15)16(21)22)10-11-20(13)17(23)24-18(2,3)4/h6-9,13H,5,10-12H2,1-4H3,(H,21,22)/t13-/m1/s1
InChIKeyPAJSMVMXNWUEEG-CYBMUJFWSA-N
MW334.42 g/mol
LogP3.22
Rot. Bonds3

About 2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid

2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid (PubChem CID 45073090) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
PubChem CID45073090
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
SMILESCC[C@@H]1CN(c2ccccc2C(=O)O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N2O4/c1-5-13-12-19(15-9-7-6-8-14(15)16(21)22)10-11-20(13)17(23)24-18(2,3)4/h6-9,13H,5,10-12H2,1-4H3,(H,21,22)/t13-/m1/s1
InChIKeyPAJSMVMXNWUEEG-CYBMUJFWSA-N
XLogP3.22
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid with MolForge

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Related Compounds

2-[(3S)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073043
tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 166597356
tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
tert-butyl (2R)-2-ethyl-4-(1H-pyrrolo[3,2-b]pyridin-3-yl)piperazine-1-carboxylate
CID 91004541
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate
CID 140797558
tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate
CID 24947264
2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45072647
tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate
CID 174086038
tert-butyl 2-(phenylmethoxymethyl)-4-quinolin-4-ylpiperazine-1-carboxylate
CID 24947445

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid (CID 45073090) is 2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid is CC[C@@H]1CN(c2ccccc2C(=O)O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The InChIKey is PAJSMVMXNWUEEG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-5-13-12-19(15-9-7-6-8-14(15)16(21)22)10-11-20(13)17(23)24-18(2,3)4/h6-9,13H,5,10-12H2,1-4H3,(H,21,22)/t13-/m1/s1.
What are the key properties of 2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid has a molecular weight of 334.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 45073090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).