propan-2-yl 1-benzylpyrrolidine-3-carboxylate

C15H21NO2 — CID 83980640

IUPACpropan-2-yl 1-benzylpyrrolidine-3-carboxylate
SMILESCC(C)OC(=O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C15H21NO2/c1-12(2)18-15(17)14-8-9-16(11-14)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3
InChIKeyMVFCTNCECYHSRD-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.46
Rot. Bonds4

About propan-2-yl 1-benzylpyrrolidine-3-carboxylate

propan-2-yl 1-benzylpyrrolidine-3-carboxylate (PubChem CID 83980640) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is propan-2-yl 1-benzylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-benzylpyrrolidine-3-carboxylate
PubChem CID83980640
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namepropan-2-yl 1-benzylpyrrolidine-3-carboxylate
SMILESCC(C)OC(=O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C15H21NO2/c1-12(2)18-15(17)14-8-9-16(11-14)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3
InChIKeyMVFCTNCECYHSRD-UHFFFAOYSA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-benzylpyrrolidine-3-carboxylate?
The IUPAC name of propan-2-yl 1-benzylpyrrolidine-3-carboxylate (CID 83980640) is propan-2-yl 1-benzylpyrrolidine-3-carboxylate.
What is the SMILES notation for propan-2-yl 1-benzylpyrrolidine-3-carboxylate?
The canonical SMILES for propan-2-yl 1-benzylpyrrolidine-3-carboxylate is CC(C)OC(=O)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of propan-2-yl 1-benzylpyrrolidine-3-carboxylate?
The InChIKey is MVFCTNCECYHSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12(2)18-15(17)14-8-9-16(11-14)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3.
What are the key properties of propan-2-yl 1-benzylpyrrolidine-3-carboxylate?
propan-2-yl 1-benzylpyrrolidine-3-carboxylate has a molecular weight of 247.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-benzylpyrrolidine-3-carboxylate is sourced from PubChem (CID 83980640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).