methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate

C18H25ClN2O4 — CID 163391609

IUPACmethyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CC(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C18H25ClN2O4/c1-18(2,3)25-16(22)12-20-7-9-21(10-8-20)15-6-5-13(11-14(15)19)17(23)24-4/h5-6,11H,7-10,12H2,1-4H3
InChIKeyRUPMQRPDKKXSSB-UHFFFAOYSA-N
MW368.86 g/mol
LogP2.59
Rot. Bonds4

About methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate

methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate (PubChem CID 163391609) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate
PubChem CID163391609
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Namemethyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CC(=O)OC(C)(C)C)CC2)c(Cl)c1
InChIInChI=1S/C18H25ClN2O4/c1-18(2,3)25-16(22)12-20-7-9-21(10-8-20)15-6-5-13(11-14(15)19)17(23)24-4/h5-6,11H,7-10,12H2,1-4H3
InChIKeyRUPMQRPDKKXSSB-UHFFFAOYSA-N
XLogP2.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate with MolForge

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Related Compounds

tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 161281509
methyl 3-bromo-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoate
CID 66598169
methyl 3-[(3-chloro-4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
CID 6457161
2-[7-(carboxymethyl)-4-(2-methoxy-2-oxoethyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103312
tert-butyl 2-[4-(4-aminobenzoyl)piperazin-1-yl]acetate
CID 152732549
tert-butyl 2-[4-[[4-(methylamino)phenyl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 134831321
tert-butyl 4-(2-fluoro-5-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 164879195
methyl 3-iodo-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indazole-5-carboxylate
CID 118322422
tert-butyl 2-[4-(2,3-dihydro-1H-indol-4-yl)piperazin-1-yl]acetate
CID 170625428
methyl 4-chloro-3-morpholin-4-ylbenzoate
CID 7148400
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate (CID 163391609) is methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(CC(=O)OC(C)(C)C)CC2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate?
The InChIKey is RUPMQRPDKKXSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-18(2,3)25-16(22)12-20-7-9-21(10-8-20)15-6-5-13(11-14(15)19)17(23)24-4/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate?
methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate has a molecular weight of 368.86 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 163391609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).