benzyl (2S)-pyrrolidine-2-carboxylate

C12H15NO2 — CID 736155

IUPACbenzyl (2S)-pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1
InChIInChI=1S/C12H15NO2/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2/t11-/m0/s1
InChIKeyVVCLBQFBKZQOAF-NSHDSACASA-N
MW205.26 g/mol
LogP1.48
Rot. Bonds3

About benzyl (2S)-pyrrolidine-2-carboxylate

benzyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 736155) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is benzyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-pyrrolidine-2-carboxylate
PubChem CID736155
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namebenzyl (2S)-pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1
InChIInChI=1S/C12H15NO2/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2/t11-/m0/s1
InChIKeyVVCLBQFBKZQOAF-NSHDSACASA-N
XLogP1.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-pyrrolidine-2-carboxylate (CID 736155) is benzyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-pyrrolidine-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1CCCN1.
What is the InChIKey of benzyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is VVCLBQFBKZQOAF-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO2/c14-12(11-7-4-8-13-11)15-9-10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2/t11-/m0/s1.
What are the key properties of benzyl (2S)-pyrrolidine-2-carboxylate?
benzyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 736155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).