ethyl 2-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate

C23H29ClN2O5 — CID 118095213

IUPACethyl 2-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C2CN(C(=O)OC(C)(C)C)C2)cn(C)c1C(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN2O5/c1-6-30-21(28)18-17(15-11-26(12-15)22(29)31-23(2,3)4)13-25(5)19(18)20(27)14-7-9-16(24)10-8-14/h7-10,13,15,20,27H,6,11-12H2,1-5H3
InChIKeyPANPWGREAGPTCR-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.27
Rot. Bonds5

About ethyl 2-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate

ethyl 2-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate (PubChem CID 118095213) has the molecular formula C23H29ClN2O5 and a molecular weight of 448.95 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate
PubChem CID118095213
Molecular FormulaC23H29ClN2O5
Molecular Weight448.95 g/mol
Exact Mass448.18
IUPAC Nameethyl 2-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C2CN(C(=O)OC(C)(C)C)C2)cn(C)c1C(O)c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN2O5/c1-6-30-21(28)18-17(15-11-26(12-15)22(29)31-23(2,3)4)13-25(5)19(18)20(27)14-7-9-16(24)10-8-14/h7-10,13,15,20,27H,6,11-12H2,1-5H3
InChIKeyPANPWGREAGPTCR-UHFFFAOYSA-N
XLogP4.27
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(4-chlorophenyl)-[(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)amino]methyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate
CID 118095211
tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate
CID 162625061
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,2-oxazole-3-carboxylate
CID 168510021
tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate
CID 90376661
tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate
CID 71072832
tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344
tert-butyl 3-chloro-4-(4-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 175358515
5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 158002152
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;1-chloro-4-[chloro-(4-chlorophenyl)methyl]benzene
CID 159716812
tert-butyl 4-[1-(4-chlorophenyl)propylcarbamoyl]piperidine-1-carboxylate
CID 24613419
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-3-carboxylate
CID 138857556

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate (CID 118095213) is ethyl 2-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate is CCOC(=O)c1c(C2CN(C(=O)OC(C)(C)C)C2)cn(C)c1C(O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate?
The InChIKey is PANPWGREAGPTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O5/c1-6-30-21(28)18-17(15-11-26(12-15)22(29)31-23(2,3)4)13-25(5)19(18)20(27)14-7-9-16(24)10-8-14/h7-10,13,15,20,27H,6,11-12H2,1-5H3.
What are the key properties of ethyl 2-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate?
ethyl 2-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate has a molecular weight of 448.95 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)-hydroxymethyl]-1-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrole-3-carboxylate is sourced from PubChem (CID 118095213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).