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

C21H32N2O4 — CID 45073056

IUPAC4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
SMILESCCCC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O4/c1-5-6-7-18-15-22(12-13-23(18)20(26)27-21(2,3)4)14-16-8-10-17(11-9-16)19(24)25/h8-11,18H,5-7,12-15H2,1-4H3,(H,24,25)/t18-/m1/s1
InChIKeyAVGRWSAVTVVEPD-GOSISDBHSA-N
MW376.50 g/mol
LogP4.00
Rot. Bonds6

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

4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid (PubChem CID 45073056) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
PubChem CID45073056
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
SMILESCCCC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O4/c1-5-6-7-18-15-22(12-13-23(18)20(26)27-21(2,3)4)14-16-8-10-17(11-9-16)19(24)25/h8-11,18H,5-7,12-15H2,1-4H3,(H,24,25)/t18-/m1/s1
InChIKeyAVGRWSAVTVVEPD-GOSISDBHSA-N
XLogP4.00
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
tert-butyl (2R)-4-benzyl-2-[(4-ethoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 59324913
azane;tert-butyl (2S)-4-benzyl-2-(2-methylsulfonylethyl)piperazine-1-carboxylate
CID 174583000
tert-butyl (2S)-4-benzyl-2-(2-methoxyethyl)piperazine-1-carboxylate;piperazine
CID 67752790
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
(2R)-4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440451
(2S)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440471
(2R)-4-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440493
1-[(2S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]propane-2-sulfinic acid
CID 174582963
tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate
CID 59324852
tert-butyl (2S)-4-benzyl-2-propan-2-ylpiperazine-1-carboxylate
CID 97290469

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid (CID 45073056) is 4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid is CCCC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
The InChIKey is AVGRWSAVTVVEPD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-5-6-7-18-15-22(12-13-23(18)20(26)27-21(2,3)4)14-16-8-10-17(11-9-16)19(24)25/h8-11,18H,5-7,12-15H2,1-4H3,(H,24,25)/t18-/m1/s1.
What are the key properties of 4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid has a molecular weight of 376.50 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-butyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 45073056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).