methyl (2S)-1-benzylsulfonylpyrrolidine-2-carboxylate

C13H17NO4S — CID 12992982

IUPACmethyl (2S)-1-benzylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H17NO4S/c1-18-13(15)12-8-5-9-14(12)19(16,17)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1
InChIKeyPQRPXGZDTSWXQC-LBPRGKRZSA-N
MW283.35 g/mol
LogP1.15
Rot. Bonds4

About methyl (2S)-1-benzylsulfonylpyrrolidine-2-carboxylate

methyl (2S)-1-benzylsulfonylpyrrolidine-2-carboxylate (PubChem CID 12992982) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl (2S)-1-benzylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-benzylsulfonylpyrrolidine-2-carboxylate
PubChem CID12992982
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl (2S)-1-benzylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H17NO4S/c1-18-13(15)12-8-5-9-14(12)19(16,17)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1
InChIKeyPQRPXGZDTSWXQC-LBPRGKRZSA-N
XLogP1.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-benzylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-benzylsulfonylpyrrolidine-2-carboxylate (CID 12992982) is methyl (2S)-1-benzylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-benzylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-benzylsulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of methyl (2S)-1-benzylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is PQRPXGZDTSWXQC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-18-13(15)12-8-5-9-14(12)19(16,17)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1.
What are the key properties of methyl (2S)-1-benzylsulfonylpyrrolidine-2-carboxylate?
methyl (2S)-1-benzylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-benzylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 12992982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).