[(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate

C20H26N2O7 — CID 118934174

IUPAC[(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(=O)[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C20H26N2O7/c1-13(29-18(24)16-10-7-11-22(16)14(2)23)17(19(25)27-3)21-20(26)28-12-15-8-5-4-6-9-15/h4-6,8-9,13,16-17H,7,10-12H2,1-3H3,(H,21,26)/t13-,16+,17+/m1/s1
InChIKeyWTMXTJHHIOLKJV-COXVUDFISA-N
MW406.44 g/mol
LogP1.40
Rot. Bonds7

About [(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate

[(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate (PubChem CID 118934174) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is [(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate
PubChem CID118934174
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Name[(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(=O)[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C20H26N2O7/c1-13(29-18(24)16-10-7-11-22(16)14(2)23)17(19(25)27-3)21-20(26)28-12-15-8-5-4-6-9-15/h4-6,8-9,13,16-17H,7,10-12H2,1-3H3,(H,21,26)/t13-,16+,17+/m1/s1
InChIKeyWTMXTJHHIOLKJV-COXVUDFISA-N
XLogP1.40
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
[(2S)-3-[[3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
CID 145029862
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
benzyl N-[(2S,3R)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 56845611
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2R)-1-[2-[(1R)-1-hydroxy-2-methylpropyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67947010
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
methyl (2S)-1-[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylate
CID 5461335

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate?
The IUPAC name of [(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate (CID 118934174) is [(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate?
The canonical SMILES for [(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(=O)[C@@H]1CCCN1C(C)=O.
What is the InChIKey of [(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate?
The InChIKey is WTMXTJHHIOLKJV-COXVUDFISA-N. The full InChI is InChI=1S/C20H26N2O7/c1-13(29-18(24)16-10-7-11-22(16)14(2)23)17(19(25)27-3)21-20(26)28-12-15-8-5-4-6-9-15/h4-6,8-9,13,16-17H,7,10-12H2,1-3H3,(H,21,26)/t13-,16+,17+/m1/s1.
What are the key properties of [(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate?
[(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118934174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).