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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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).