methyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate

C19H26N2O5 — CID 138627975

IUPACmethyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)C1(Cc2ccccc2)CCCN1)[C@@H](C)OC(C)=O
InChIInChI=1S/C19H26N2O5/c1-13(26-14(2)22)16(17(23)25-3)21-18(24)19(10-7-11-20-19)12-15-8-5-4-6-9-15/h4-6,8-9,13,16,20H,7,10-12H2,1-3H3,(H,21,24)/t13-,16?,19?/m1/s1
InChIKeyZNDJMEQTUZSRNF-DAIYRKSASA-N
MW362.43 g/mol
LogP0.96
Rot. Bonds7

About methyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate

methyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate (PubChem CID 138627975) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate
PubChem CID138627975
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Namemethyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate
SMILESCOC(=O)C(NC(=O)C1(Cc2ccccc2)CCCN1)[C@@H](C)OC(C)=O
InChIInChI=1S/C19H26N2O5/c1-13(26-14(2)22)16(17(23)25-3)21-18(24)19(10-7-11-20-19)12-15-8-5-4-6-9-15/h4-6,8-9,13,16,20H,7,10-12H2,1-3H3,(H,21,24)/t13-,16?,19?/m1/s1
InChIKeyZNDJMEQTUZSRNF-DAIYRKSASA-N
XLogP0.96
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-phenylphenyl)methyl]-N-propan-2-ylpiperidine-2-carboxamide
CID 155984896
(2-benzylpyrrolidin-2-yl)-phenylmethanone
CID 594890
ethyl 2-benzylpyrrolidine-2-carboxylate
CID 75525875
methyl (2S)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-methylbutanoate
CID 83071488
2-[(3-phenylphenyl)methyl]-N-propan-2-ylpiperidine-2-carboxamide
CID 175662616
benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 135309217
methyl 3-acetyloxy-2-[[(2S)-2-[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 138597496
(2R)-2-[(2-ethylpyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 104901997
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
[(2S,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-[2-benzyl-1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]carbamic acid
CID 138597555
(2R)-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 2761830
2-benzyl-2-propan-2-ylpyrrolidine
CID 66466509

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate?
The IUPAC name of methyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate (CID 138627975) is methyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate.
What is the SMILES notation for methyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate?
The canonical SMILES for methyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate is COC(=O)C(NC(=O)C1(Cc2ccccc2)CCCN1)[C@@H](C)OC(C)=O.
What is the InChIKey of methyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate?
The InChIKey is ZNDJMEQTUZSRNF-DAIYRKSASA-N. The full InChI is InChI=1S/C19H26N2O5/c1-13(26-14(2)22)16(17(23)25-3)21-18(24)19(10-7-11-20-19)12-15-8-5-4-6-9-15/h4-6,8-9,13,16,20H,7,10-12H2,1-3H3,(H,21,24)/t13-,16?,19?/m1/s1.
What are the key properties of methyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate?
methyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate has a molecular weight of 362.43 g/mol, XLogP of 0.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-acetyloxy-2-[(2-benzylpyrrolidine-2-carbonyl)amino]butanoate is sourced from PubChem (CID 138627975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).