(2S)-1-benzyl-2-methylpyrrolidine-2-carboxylic acid

C13H17NO2 — CID 90318992

IUPAC(2S)-1-benzyl-2-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCCN1Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-13(12(15)16)8-5-9-14(13)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,16)/t13-/m0/s1
InChIKeyRMRSCRFSHRAUMS-ZDUSSCGKSA-N
MW219.28 g/mol
LogP2.13
Rot. Bonds3

About (2S)-1-benzyl-2-methylpyrrolidine-2-carboxylic acid

(2S)-1-benzyl-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 90318992) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2S)-1-benzyl-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-benzyl-2-methylpyrrolidine-2-carboxylic acid
PubChem CID90318992
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2S)-1-benzyl-2-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCCN1Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-13(12(15)16)8-5-9-14(13)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,16)/t13-/m0/s1
InChIKeyRMRSCRFSHRAUMS-ZDUSSCGKSA-N
XLogP2.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-benzyl-2-methylpyrrolidine-2-carboxylic acid (CID 90318992) is (2S)-1-benzyl-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-benzyl-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-benzyl-2-methylpyrrolidine-2-carboxylic acid is C[C@@]1(C(=O)O)CCCN1Cc1ccccc1.
What is the InChIKey of (2S)-1-benzyl-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is RMRSCRFSHRAUMS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(12(15)16)8-5-9-14(13)10-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,16)/t13-/m0/s1.
What are the key properties of (2S)-1-benzyl-2-methylpyrrolidine-2-carboxylic acid?
(2S)-1-benzyl-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90318992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).