tert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate

C22H32N2O5 — CID 151769668

IUPACtert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N1CC[C@@H](N(C)C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C22H32N2O5/c1-15(2)18(20(26)29-22(3,4)5)24-13-12-17(19(24)25)23(6)21(27)28-14-16-10-8-7-9-11-16/h7-11,15,17-18H,12-14H2,1-6H3/t17-,18+/m1/s1
InChIKeyRSIBBWVBAYSEBL-MSOLQXFVSA-N
MW404.51 g/mol
LogP3.22
Rot. Bonds6

About tert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate

tert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate (PubChem CID 151769668) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate
PubChem CID151769668
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nametert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N1CC[C@@H](N(C)C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C22H32N2O5/c1-15(2)18(20(26)29-22(3,4)5)24-13-12-17(19(24)25)23(6)21(27)28-14-16-10-8-7-9-11-16/h7-11,15,17-18H,12-14H2,1-6H3/t17-,18+/m1/s1
InChIKeyRSIBBWVBAYSEBL-MSOLQXFVSA-N
XLogP3.22
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate with MolForge

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Related Compounds

tert-butyl (3R)-3-[methyl(phenylmethoxycarbonyl)amino]piperidine-1-carboxylate
CID 124562604
benzyl N-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]carbamate
CID 178100467
methyl 2-[(3S)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopiperidin-1-yl]acetate
CID 59056687
methyl 3-methyl-2-[(4R)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]butanoate
CID 101249342
tert-butyl 5-[methyl(phenylmethoxycarbonyl)amino]-2-morpholin-4-yl-6-oxo-4,5-dihydropyrimidine-3-carboxylate
CID 101235473
benzyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 58940619
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 66566803
benzyl N-methyl-N-(2-oxoazetidin-3-yl)carbamate
CID 90426419
tert-butyl 6-[methyl(phenylmethoxycarbonyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163274863
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate (CID 151769668) is tert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate is CC(C)[C@@H](C(=O)OC(C)(C)C)N1CC[C@@H](N(C)C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate?
The InChIKey is RSIBBWVBAYSEBL-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-15(2)18(20(26)29-22(3,4)5)24-13-12-17(19(24)25)23(6)21(27)28-14-16-10-8-7-9-11-16/h7-11,15,17-18H,12-14H2,1-6H3/t17-,18+/m1/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate?
tert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate has a molecular weight of 404.51 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[(3R)-3-[methyl(phenylmethoxycarbonyl)amino]-2-oxopyrrolidin-1-yl]butanoate is sourced from PubChem (CID 151769668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).