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

C19H28N2O4 — CID 75088591

IUPAC4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
SMILESCCC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H28N2O4/c1-5-16-13-21(18(24)25-19(2,3)4)11-10-20(16)12-14-6-8-15(9-7-14)17(22)23/h6-9,16H,5,10-13H2,1-4H3,(H,22,23)
InChIKeySAWCJYGUAMQHPJ-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.22
Rot. Bonds4

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

4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid (PubChem CID 75088591) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
PubChem CID75088591
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
SMILESCCC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H28N2O4/c1-5-16-13-21(18(24)25-19(2,3)4)11-10-20(16)12-14-6-8-15(9-7-14)17(22)23/h6-9,16H,5,10-13H2,1-4H3,(H,22,23)
InChIKeySAWCJYGUAMQHPJ-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl 4-benzyl-3-(3-hydroxypropyl)piperazine-1-carboxylate
CID 23247137
tert-butyl (3S)-4-carbonochloridoyl-3-ethylpiperazine-1-carboxylate
CID 87713865
tert-butyl 4-benzyl-3-cyanopiperazine-1-carboxylate
CID 53413955
tert-butyl (3R,6R)-4-benzyl-3-ethyl-6-(2-methoxy-2-oxoethyl)-1,4-diazepane-1-carboxylate
CID 174022929
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
2-[[(2R)-2-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073111
tert-butyl (3R)-3-(benzamidomethyl)-4-benzylpiperazine-1-carboxylate;tert-butyl (3R)-3-(benzamidomethyl)piperazine-1-carboxylate;uranium
CID 161247983
tert-butyl 3-[[(3-amino-2,2-dimethyl-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-benzylpiperazine-1-carboxylate
CID 59325149
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298

Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid (CID 75088591) is 4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid is CCC1CN(C(=O)OC(C)(C)C)CCN1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
The InChIKey is SAWCJYGUAMQHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-5-16-13-21(18(24)25-19(2,3)4)11-10-20(16)12-14-6-8-15(9-7-14)17(22)23/h6-9,16H,5,10-13H2,1-4H3,(H,22,23).
What are the key properties of 4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid?
4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid has a molecular weight of 348.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 75088591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).