benzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate

C19H28N2O3 — CID 168917300

IUPACbenzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate
SMILESC[C@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)[C@@H](N)C(C)(C)C)C1
InChIInChI=1S/C19H28N2O3/c1-13-10-15(18(23)24-12-14-8-6-5-7-9-14)21(11-13)17(22)16(20)19(2,3)4/h5-9,13,15-16H,10-12,20H2,1-4H3/t13-,15-,16+/m0/s1
InChIKeySIBPOTXQQJXQJY-CWRNSKLLSA-N
MW332.44 g/mol
LogP2.34
Rot. Bonds4

About benzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate

benzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate (PubChem CID 168917300) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is benzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate
PubChem CID168917300
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Namebenzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate
SMILESC[C@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)[C@@H](N)C(C)(C)C)C1
InChIInChI=1S/C19H28N2O3/c1-13-10-15(18(23)24-12-14-8-6-5-7-9-14)21(11-13)17(22)16(20)19(2,3)4/h5-9,13,15-16H,10-12,20H2,1-4H3/t13-,15-,16+/m0/s1
InChIKeySIBPOTXQQJXQJY-CWRNSKLLSA-N
XLogP2.34
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S,3R,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydroxypyrrolidine-2-carboxylate
CID 58814998
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
benzyl (2S,4R)-1-[(3S)-2-amino-3-methylpentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 176640762
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 134302862
2-O-benzyl 1-O-tert-butyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 163224854
benzyl 2-[[1-(2,4-dimethylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143102515
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
benzyl (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate
CID 142572951
benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate
CID 170212077
methyl (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 126679490
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(fluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 163225322

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate (CID 168917300) is benzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate is C[C@H]1C[C@@H](C(=O)OCc2ccccc2)N(C(=O)[C@@H](N)C(C)(C)C)C1.
What is the InChIKey of benzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate?
The InChIKey is SIBPOTXQQJXQJY-CWRNSKLLSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-13-10-15(18(23)24-12-14-8-6-5-7-9-14)21(11-13)17(22)16(20)19(2,3)4/h5-9,13,15-16H,10-12,20H2,1-4H3/t13-,15-,16+/m0/s1.
What are the key properties of benzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate?
benzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 168917300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).