tert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate

C24H35ClN2O5 — CID 134496339

IUPACtert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)C1(COc2c(CN3CCN(C(=O)OC(C)(C)C)CC3)ccc(C)c2Cl)CC1
InChIInChI=1S/C24H35ClN2O5/c1-6-30-21(28)24(9-10-24)16-31-20-18(8-7-17(2)19(20)25)15-26-11-13-27(14-12-26)22(29)32-23(3,4)5/h7-8H,6,9-16H2,1-5H3
InChIKeyFCEUHENXNKJCCA-UHFFFAOYSA-N
MW467.01 g/mol
LogP4.42
Rot. Bonds7

About tert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 134496339) has the molecular formula C24H35ClN2O5 and a molecular weight of 467.01 g/mol. Its IUPAC name is tert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate
PubChem CID134496339
Molecular FormulaC24H35ClN2O5
Molecular Weight467.01 g/mol
Exact Mass466.22
IUPAC Nametert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)C1(COc2c(CN3CCN(C(=O)OC(C)(C)C)CC3)ccc(C)c2Cl)CC1
InChIInChI=1S/C24H35ClN2O5/c1-6-30-21(28)24(9-10-24)16-31-20-18(8-7-17(2)19(20)25)15-26-11-13-27(14-12-26)22(29)32-23(3,4)5/h7-8H,6,9-16H2,1-5H3
InChIKeyFCEUHENXNKJCCA-UHFFFAOYSA-N
XLogP4.42
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-[[2-(chloromethyl)-6-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 172759138
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-chloro-4-methyl-2-[[1-(methylsulfonylcarbamoyl)cyclopropyl]methoxy]phenyl]methyl]piperazine-1-carboxylate
CID 134496299
tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 142755165
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate
CID 172647948
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118169351
1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 171699825
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 123222957
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate (CID 134496339) is tert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate is CCOC(=O)C1(COc2c(CN3CCN(C(=O)OC(C)(C)C)CC3)ccc(C)c2Cl)CC1.
What is the InChIKey of tert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is FCEUHENXNKJCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN2O5/c1-6-30-21(28)24(9-10-24)16-31-20-18(8-7-17(2)19(20)25)15-26-11-13-27(14-12-26)22(29)32-23(3,4)5/h7-8H,6,9-16H2,1-5H3.
What are the key properties of tert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 467.01 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 134496339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).