tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

C24H36N2O5 — CID 71171328

IUPACtert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]([C@@H](C)C(=O)NCCc1ccc(C(C)=O)cc1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H36N2O5/c1-16(22(28)25-14-13-18-9-11-19(12-10-18)17(2)27)21(30-6)20-8-7-15-26(20)23(29)31-24(3,4)5/h9-12,16,20-21H,7-8,13-15H2,1-6H3,(H,25,28)/t16-,20+,21-/m1/s1
InChIKeyXLPKGGCKRWEXKK-TYCQWZJGSA-N
MW432.56 g/mol
LogP3.60
Rot. Bonds8

About tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 71171328) has the molecular formula C24H36N2O5 and a molecular weight of 432.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
PubChem CID71171328
Molecular FormulaC24H36N2O5
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC Nametert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
SMILESCO[C@H]([C@@H](C)C(=O)NCCc1ccc(C(C)=O)cc1)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H36N2O5/c1-16(22(28)25-14-13-18-9-11-19(12-10-18)17(2)27)21(30-6)20-8-7-15-26(20)23(29)31-24(3,4)5/h9-12,16,20-21H,7-8,13-15H2,1-6H3,(H,25,28)/t16-,20+,21-/m1/s1
InChIKeyXLPKGGCKRWEXKK-TYCQWZJGSA-N
XLogP3.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[4-(acetamidomethyl)phenyl]methylsulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 130383678
tert-butyl 2-[1-methoxy-3-[[1-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 144592037
(2S)-N-[(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-2-(dimethylamino)-3-methylbutanamide
CID 69203082
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 2-[3-[[(1E)-1-hydroxyimino-1-(3-methoxyphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate
CID 144592007
(2S)-N-[(3R,4S,5S)-1-[2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 144646753
tert-butyl (2S)-2-[(1R,2R)-4-benzylsulfonyl-1-methoxy-2-methyl-3-oxobutyl]pyrrolidine-1-carboxylate
CID 147745670
tert-butyl 2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidine-1-carboxylate
CID 22717788
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-[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 (2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-quinolin-6-ylhexyl]pyrrolidine-1-carboxylate
CID 159600375

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate (CID 71171328) is tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is CO[C@H]([C@@H](C)C(=O)NCCc1ccc(C(C)=O)cc1)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
The InChIKey is XLPKGGCKRWEXKK-TYCQWZJGSA-N. The full InChI is InChI=1S/C24H36N2O5/c1-16(22(28)25-14-13-18-9-11-19(12-10-18)17(2)27)21(30-6)20-8-7-15-26(20)23(29)31-24(3,4)5/h9-12,16,20-21H,7-8,13-15H2,1-6H3,(H,25,28)/t16-,20+,21-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 432.56 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1R,2R)-3-[2-(4-acetylphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71171328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).