benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate

C14H15NO2 — CID 101484973

IUPACbenzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
SMILESC#C[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO2/c1-2-13-9-6-10-15(13)14(16)17-11-12-7-4-3-5-8-12/h1,3-5,7-8,13H,6,9-11H2/t13-/m1/s1
InChIKeyLZXDCMJEKDDZCK-CYBMUJFWSA-N
MW229.28 g/mol
LogP2.42
Rot. Bonds2

About benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate

benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate (PubChem CID 101484973) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
PubChem CID101484973
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namebenzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
SMILESC#C[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H15NO2/c1-2-13-9-6-10-15(13)14(16)17-11-12-7-4-3-5-8-12/h1,3-5,7-8,13H,6,9-11H2/t13-/m1/s1
InChIKeyLZXDCMJEKDDZCK-CYBMUJFWSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-2-ethynylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate (CID 101484973) is benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate is C#C[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate?
The InChIKey is LZXDCMJEKDDZCK-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H15NO2/c1-2-13-9-6-10-15(13)14(16)17-11-12-7-4-3-5-8-12/h1,3-5,7-8,13H,6,9-11H2/t13-/m1/s1.
What are the key properties of benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate?
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate is sourced from PubChem (CID 101484973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).