1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid

C22H31ClN2O5 — CID 172759138

IUPAC1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(CCl)c2OCC2(C(=O)O)CC2)CC1
InChIInChI=1S/C22H31ClN2O5/c1-21(2,3)30-20(28)25-11-9-24(10-12-25)14-17-6-4-5-16(13-23)18(17)29-15-22(7-8-22)19(26)27/h4-6H,7-15H2,1-3H3,(H,26,27)
InChIKeyLLCFBUVCFSUMOQ-UHFFFAOYSA-N
MW438.95 g/mol
LogP3.72
Rot. Bonds7

About 1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid

1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 172759138) has the molecular formula C22H31ClN2O5 and a molecular weight of 438.95 g/mol. Its IUPAC name is 1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
PubChem CID172759138
Molecular FormulaC22H31ClN2O5
Molecular Weight438.95 g/mol
Exact Mass438.19
IUPAC Name1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(CCl)c2OCC2(C(=O)O)CC2)CC1
InChIInChI=1S/C22H31ClN2O5/c1-21(2,3)30-20(28)25-11-9-24(10-12-25)14-17-6-4-5-16(13-23)18(17)29-15-22(7-8-22)19(26)27/h4-6H,7-15H2,1-3H3,(H,26,27)
InChIKeyLLCFBUVCFSUMOQ-UHFFFAOYSA-N
XLogP3.72
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.95
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 134496339
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118169351
tert-butyl 4-[[6-(chloromethyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 58105228
tert-butyl 4-[[2-(hydroxymethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 138471901
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 66765315
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933513
4-[(2-aminophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074216
tert-butyl 4-[(8-hydroxyquinolin-5-yl)methyl]piperazine-1-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 46742371

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid (CID 172759138) is 1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N1CCN(Cc2cccc(CCl)c2OCC2(C(=O)O)CC2)CC1.
What is the InChIKey of 1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is LLCFBUVCFSUMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN2O5/c1-21(2,3)30-20(28)25-11-9-24(10-12-25)14-17-6-4-5-16(13-23)18(17)29-15-22(7-8-22)19(26)27/h4-6H,7-15H2,1-3H3,(H,26,27).
What are the key properties of 1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 438.95 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 172759138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).