tert-butyl 3-[[4-(4-chlorophenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]methyl]pyrrolidine-1-carboxylate

C28H37ClN2O5 — CID 86274514

IUPACtert-butyl 3-[[4-(4-chlorophenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CN(CC1CCN(C(=O)OC(C)(C)C)C1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H37ClN2O5/c1-27(2,3)35-25(32)19-31(18-20-15-16-30(17-20)26(33)36-28(4,5)6)22-9-13-24(14-10-22)34-23-11-7-21(29)8-12-23/h7-14,20H,15-19H2,1-6H3
InChIKeyZKRCPXCPBRGICW-UHFFFAOYSA-N
MW517.07 g/mol
LogP6.54
Rot. Bonds7

About tert-butyl 3-[[4-(4-chlorophenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-(4-chlorophenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]methyl]pyrrolidine-1-carboxylate (PubChem CID 86274514) has the molecular formula C28H37ClN2O5 and a molecular weight of 517.07 g/mol. Its IUPAC name is tert-butyl 3-[[4-(4-chlorophenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(4-chlorophenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]methyl]pyrrolidine-1-carboxylate
PubChem CID86274514
Molecular FormulaC28H37ClN2O5
Molecular Weight517.07 g/mol
Exact Mass516.24
IUPAC Nametert-butyl 3-[[4-(4-chlorophenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CN(CC1CCN(C(=O)OC(C)(C)C)C1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H37ClN2O5/c1-27(2,3)35-25(32)19-31(18-20-15-16-30(17-20)26(33)36-28(4,5)6)22-9-13-24(14-10-22)34-23-11-7-21(29)8-12-23/h7-14,20H,15-19H2,1-6H3
InChIKeyZKRCPXCPBRGICW-UHFFFAOYSA-N
XLogP6.54
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.07
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(4-chlorophenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(4-chlorophenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]methyl]pyrrolidine-1-carboxylate (CID 86274514) is tert-butyl 3-[[4-(4-chlorophenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(4-chlorophenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(4-chlorophenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)CN(CC1CCN(C(=O)OC(C)(C)C)C1)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of tert-butyl 3-[[4-(4-chlorophenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZKRCPXCPBRGICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN2O5/c1-27(2,3)35-25(32)19-31(18-20-15-16-30(17-20)26(33)36-28(4,5)6)22-9-13-24(14-10-22)34-23-11-7-21(29)8-12-23/h7-14,20H,15-19H2,1-6H3.
What are the key properties of tert-butyl 3-[[4-(4-chlorophenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-(4-chlorophenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 517.07 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(4-chlorophenoxy)-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86274514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).