3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid

C19H28N2O4 — CID 45073121

IUPAC3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid
SMILESCCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cccc(C(=O)O)c1
InChIInChI=1S/C19H28N2O4/c1-5-7-16-13-20(18(24)25-19(2,3)4)10-11-21(16)15-9-6-8-14(12-15)17(22)23/h6,8-9,12,16H,5,7,10-11,13H2,1-4H3,(H,22,23)/t16-/m0/s1
InChIKeyBNHALHQAQOPTMJ-INIZCTEOSA-N
MW348.44 g/mol
LogP3.61
Rot. Bonds4

About 3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid

3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid (PubChem CID 45073121) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid
PubChem CID45073121
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid
SMILESCCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cccc(C(=O)O)c1
InChIInChI=1S/C19H28N2O4/c1-5-7-16-13-20(18(24)25-19(2,3)4)10-11-21(16)15-9-6-8-14(12-15)17(22)23/h6,8-9,12,16H,5,7,10-11,13H2,1-4H3,(H,22,23)/t16-/m0/s1
InChIKeyBNHALHQAQOPTMJ-INIZCTEOSA-N
XLogP3.61
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid with MolForge

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Related Compounds

tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
2-[(2S)-2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45072647
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl (3S)-3-carbamoyl-4-phenylpiperazine-1-carboxylate;sulfane
CID 158736085
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 131366316
2-[[2-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 75088575
tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate
CID 166525697
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 75088591

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid?
The IUPAC name of 3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid (CID 45073121) is 3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid is CCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid?
The InChIKey is BNHALHQAQOPTMJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-5-7-16-13-20(18(24)25-19(2,3)4)10-11-21(16)15-9-6-8-14(12-15)17(22)23/h6,8-9,12,16H,5,7,10-11,13H2,1-4H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid?
3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid has a molecular weight of 348.44 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpiperazin-1-yl]benzoic acid is sourced from PubChem (CID 45073121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).