4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid

C17H22N2O5 — CID 141001092

IUPAC4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCNCC1C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)19-9-8-18-10-13(19)14(20)11-4-6-12(7-5-11)15(21)22/h4-7,13,18H,8-10H2,1-3H3,(H,21,22)
InChIKeyNROKBKSAEFPHFU-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.78
Rot. Bonds3

About 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid

4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid (PubChem CID 141001092) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid
PubChem CID141001092
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCNCC1C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)19-9-8-18-10-13(19)14(20)11-4-6-12(7-5-11)15(21)22/h4-7,13,18H,8-10H2,1-3H3,(H,21,22)
InChIKeyNROKBKSAEFPHFU-UHFFFAOYSA-N
XLogP1.78
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
2-O-benzyl 1-O-tert-butyl (2S)-piperazine-1,2-dicarboxylate
CID 67807458
azane;1-O-tert-butyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 154966146
tert-butyl 2-(methoxycarbamoyl)piperazine-1-carboxylate
CID 86654626
tert-butyl 2-hydroxypiperazine-1-carboxylate
CID 45358354
1-O-tert-butyl 2-O-cyclopentyl piperazine-1,2-dicarboxylate
CID 67976605
3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099790
tert-butyl (2S)-2-(2-phenylethenyl)piperazine-1-carboxylate
CID 174681084
tert-butyl (2S)-2-[4,5,6-trifluoro-3-(2-methylphenyl)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 69017476
tert-butyl 2-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperazine-1-carboxylate
CID 174715922
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid?
The IUPAC name of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid (CID 141001092) is 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid.
What is the SMILES notation for 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid?
The canonical SMILES for 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid is CC(C)(C)OC(=O)N1CCNCC1C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid?
The InChIKey is NROKBKSAEFPHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-17(2,3)24-16(23)19-9-8-18-10-13(19)14(20)11-4-6-12(7-5-11)15(21)22/h4-7,13,18H,8-10H2,1-3H3,(H,21,22).
What are the key properties of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid?
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid has a molecular weight of 334.37 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid is sourced from PubChem (CID 141001092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).