benzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate

C16H19NO2 — CID 10061025

IUPACbenzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate
SMILESC#CCCN1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO2/c1-2-3-11-17-12-7-10-15(17)16(18)19-13-14-8-5-4-6-9-14/h1,4-6,8-9,15H,3,7,10-13H2/t15-/m0/s1
InChIKeyMVFWNCMUXBCXGG-HNNXBMFYSA-N
MW257.33 g/mol
LogP2.22
Rot. Bonds5

About benzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate

benzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate (PubChem CID 10061025) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is benzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate
PubChem CID10061025
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namebenzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate
SMILESC#CCCN1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO2/c1-2-3-11-17-12-7-10-15(17)16(18)19-13-14-8-5-4-6-9-14/h1,4-6,8-9,15H,3,7,10-13H2/t15-/m0/s1
InChIKeyMVFWNCMUXBCXGG-HNNXBMFYSA-N
XLogP2.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate (CID 10061025) is benzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate is C#CCCN1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate?
The InChIKey is MVFWNCMUXBCXGG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-3-11-17-12-7-10-15(17)16(18)19-13-14-8-5-4-6-9-14/h1,4-6,8-9,15H,3,7,10-13H2/t15-/m0/s1.
What are the key properties of benzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate?
benzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate is sourced from PubChem (CID 10061025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).