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

C23H35N3O5 — CID 177052893

IUPAC2-(hydroxymethyl)-4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCN(c3ccc(C(=O)O)c(CO)c3)CC2)CC1
InChIInChI=1S/C23H35N3O5/c1-23(2,3)31-22(30)26-12-10-24(11-13-26)15-17-6-8-25(9-7-17)19-4-5-20(21(28)29)18(14-19)16-27/h4-5,14,17,27H,6-13,15-16H2,1-3H3,(H,28,29)
InChIKeyVDKXMEPGQKJMKV-UHFFFAOYSA-N
MW433.55 g/mol
LogP2.65
Rot. Bonds5

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

2-(hydroxymethyl)-4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid (PubChem CID 177052893) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
PubChem CID177052893
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Name2-(hydroxymethyl)-4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCN(CC2CCN(c3ccc(C(=O)O)c(CO)c3)CC2)CC1
InChIInChI=1S/C23H35N3O5/c1-23(2,3)31-22(30)26-12-10-24(11-13-26)15-17-6-8-25(9-7-17)19-4-5-20(21(28)29)18(14-19)16-27/h4-5,14,17,27H,6-13,15-16H2,1-3H3,(H,28,29)
InChIKeyVDKXMEPGQKJMKV-UHFFFAOYSA-N
XLogP2.65
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethane;2-(hydroxymethyl)-4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 177052019
tert-butyl 4-[[1-(3-hydroxy-4-nitrophenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 172591174
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 11632794
tert-butyl 4-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 15947412
tert-butyl 4-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162754299
[2-carboxy-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-methyl-dioxidoazanium
CID 163429009
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
tert-butyl 4-[[4-[6-[(2,6-dioxopiperidin-3-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177300780
tert-butyl 4-[[1-(methoxymethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761030
tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 129197473

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid?
The IUPAC name of 2-(hydroxymethyl)-4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid (CID 177052893) is 2-(hydroxymethyl)-4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 2-(hydroxymethyl)-4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid?
The canonical SMILES for 2-(hydroxymethyl)-4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid is CC(C)(C)OC(=O)N1CCN(CC2CCN(c3ccc(C(=O)O)c(CO)c3)CC2)CC1.
What is the InChIKey of 2-(hydroxymethyl)-4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid?
The InChIKey is VDKXMEPGQKJMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O5/c1-23(2,3)31-22(30)26-12-10-24(11-13-26)15-17-6-8-25(9-7-17)19-4-5-20(21(28)29)18(14-19)16-27/h4-5,14,17,27H,6-13,15-16H2,1-3H3,(H,28,29).
What are the key properties of 2-(hydroxymethyl)-4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid?
2-(hydroxymethyl)-4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid has a molecular weight of 433.55 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 177052893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).