tert-butyl 2-[1-methoxy-3-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

C24H36N2O6 — CID 144592037

IUPACtert-butyl 2-[1-methoxy-3-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C(=O)C(C)NC(=O)C(C)C(OC)C2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H36N2O6/c1-15(21(31-7)19-9-8-14-26(19)23(29)32-24(3,4)5)22(28)25-16(2)20(27)17-10-12-18(30-6)13-11-17/h10-13,15-16,19,21H,8-9,14H2,1-7H3,(H,25,28)
InChIKeyQYQOKLLOFVGUTL-UHFFFAOYSA-N
MW448.56 g/mol
LogP3.43
Rot. Bonds8

About tert-butyl 2-[1-methoxy-3-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl 2-[1-methoxy-3-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 144592037) has the molecular formula C24H36N2O6 and a molecular weight of 448.56 g/mol. Its IUPAC name is tert-butyl 2-[1-methoxy-3-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-methoxy-3-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID144592037
Molecular FormulaC24H36N2O6
Molecular Weight448.56 g/mol
Exact Mass448.26
IUPAC Nametert-butyl 2-[1-methoxy-3-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C(=O)C(C)NC(=O)C(C)C(OC)C2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H36N2O6/c1-15(21(31-7)19-9-8-14-26(19)23(29)32-24(3,4)5)22(28)25-16(2)20(27)17-10-12-18(30-6)13-11-17/h10-13,15-16,19,21H,8-9,14H2,1-7H3,(H,25,28)
InChIKeyQYQOKLLOFVGUTL-UHFFFAOYSA-N
XLogP3.43
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,4R)-4-methoxy-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 90091411
tert-butyl 2-[3-[[(1E)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 144592007
tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 71171328
tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 20777964
tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 53356506
tert-butyl (2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(3-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 147407217
tert-butyl (2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-3-[4-(4-methylphenyl)triazol-1-yl]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 171390889
tert-butyl (2S)-2-[(1R,2R)-3-[[4-(acetamidomethyl)phenyl]methylsulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 130383678
tert-butyl (2S)-2-[1-methoxy-2-methyl-3-[[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate
CID 138691866
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 69191573
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CID 103724026

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-methoxy-3-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-methoxy-3-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (CID 144592037) is tert-butyl 2-[1-methoxy-3-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-methoxy-3-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-methoxy-3-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is COc1ccc(C(=O)C(C)NC(=O)C(C)C(OC)C2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[1-methoxy-3-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is QYQOKLLOFVGUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O6/c1-15(21(31-7)19-9-8-14-26(19)23(29)32-24(3,4)5)22(28)25-16(2)20(27)17-10-12-18(30-6)13-11-17/h10-13,15-16,19,21H,8-9,14H2,1-7H3,(H,25,28).
What are the key properties of tert-butyl 2-[1-methoxy-3-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[1-methoxy-3-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 448.56 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-methoxy-3-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 144592037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).