benzyl 3-methylpyrrolidine-1-carboxylate

C13H17NO2 — CID 54438442

IUPACbenzyl 3-methylpyrrolidine-1-carboxylate
SMILESCC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H17NO2/c1-11-7-8-14(9-11)13(15)16-10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyWMJSFVUBHOIRTJ-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.66
Rot. Bonds2

About benzyl 3-methylpyrrolidine-1-carboxylate

benzyl 3-methylpyrrolidine-1-carboxylate (PubChem CID 54438442) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is benzyl 3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methylpyrrolidine-1-carboxylate
PubChem CID54438442
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namebenzyl 3-methylpyrrolidine-1-carboxylate
SMILESCC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H17NO2/c1-11-7-8-14(9-11)13(15)16-10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKeyWMJSFVUBHOIRTJ-UHFFFAOYSA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-methylpyrrolidine-1-carboxylate (CID 54438442) is benzyl 3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-methylpyrrolidine-1-carboxylate is CC1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-methylpyrrolidine-1-carboxylate?
The InChIKey is WMJSFVUBHOIRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-11-7-8-14(9-11)13(15)16-10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3.
What are the key properties of benzyl 3-methylpyrrolidine-1-carboxylate?
benzyl 3-methylpyrrolidine-1-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 54438442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).