benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate

C28H34N2O7 — CID 135309217

IUPACbenzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C(NC(=O)C1(Cc2cccc(C)c2)CCCN1C(=O)OCc1ccccc1)C(C)OC(C)=O
InChIInChI=1S/C28H34N2O7/c1-19-10-8-13-23(16-19)17-28(26(33)29-24(25(32)35-4)20(2)37-21(3)31)14-9-15-30(28)27(34)36-18-22-11-6-5-7-12-22/h5-8,10-13,16,20,24H,9,14-15,17-18H2,1-4H3,(H,29,33)
InChIKeyMYSXLUYABLUNAL-UHFFFAOYSA-N
MW510.59 g/mol
LogP3.32
Rot. Bonds9

About benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate

benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 135309217) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID135309217
Molecular FormulaC28H34N2O7
Molecular Weight510.59 g/mol
Exact Mass510.24
IUPAC Namebenzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C(NC(=O)C1(Cc2cccc(C)c2)CCCN1C(=O)OCc1ccccc1)C(C)OC(C)=O
InChIInChI=1S/C28H34N2O7/c1-19-10-8-13-23(16-19)17-28(26(33)29-24(25(32)35-4)20(2)37-21(3)31)14-9-15-30(28)27(34)36-18-22-11-6-5-7-12-22/h5-8,10-13,16,20,24H,9,14-15,17-18H2,1-4H3,(H,29,33)
InChIKeyMYSXLUYABLUNAL-UHFFFAOYSA-N
XLogP3.32
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-benzyl-2-[[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 158177775
methyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate
CID 71245362
tert-butyl 2-[[(2S,3R)-3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 90330029
tert-butyl 2-[(3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 139327786
tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123620552
benzyl 2-[2-[[(2S,3R)-3-acetyloxy-1-amino-1-oxobutan-2-yl]amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 90330257
methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 138628075
methyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate
CID 138627975
benzyl (2R)-2-benzyl-2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]azetidine-1-carboxylate
CID 53326611
benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 23316670
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
benzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 46884615

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate (CID 135309217) is benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate is COC(=O)C(NC(=O)C1(Cc2cccc(C)c2)CCCN1C(=O)OCc1ccccc1)C(C)OC(C)=O.
What is the InChIKey of benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is MYSXLUYABLUNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O7/c1-19-10-8-13-23(16-19)17-28(26(33)29-24(25(32)35-4)20(2)37-21(3)31)14-9-15-30(28)27(34)36-18-22-11-6-5-7-12-22/h5-8,10-13,16,20,24H,9,14-15,17-18H2,1-4H3,(H,29,33).
What are the key properties of benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate?
benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135309217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).