benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate

C17H23NO3 — CID 45142238

IUPACbenzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)CC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO3/c1-13(2)11-16(19)18-10-6-9-15(18)17(20)21-12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3/t15-/m0/s1
InChIKeyOBCUFHMSKNTYRC-HNNXBMFYSA-N
MW289.38 g/mol
LogP2.77
Rot. Bonds5

About benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate

benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate (PubChem CID 45142238) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
PubChem CID45142238
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namebenzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)CC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO3/c1-13(2)11-16(19)18-10-6-9-15(18)17(20)21-12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3/t15-/m0/s1
InChIKeyOBCUFHMSKNTYRC-HNNXBMFYSA-N
XLogP2.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate
CID 54502157
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
benzyl 1-[2-(tert-butylamino)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 139619480
benzyl 1-[2-[(4S)-4-hydroxy-2,5-dimethyl-3-oxohexanoyl]imino-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 163550247
benzyl (2S)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-2-carboxylate
CID 95233560

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate (CID 45142238) is benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate is CC(C)CC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is OBCUFHMSKNTYRC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13(2)11-16(19)18-10-6-9-15(18)17(20)21-12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3/t15-/m0/s1.
What are the key properties of benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate?
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 45142238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).