(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid

C16H23NO2 — CID 12042963

IUPAC(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(CN2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H23NO2/c1-16(2,3)13-8-6-12(7-9-13)11-17-10-4-5-14(17)15(18)19/h6-9,14H,4-5,10-11H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyWNMPBAMNGXEEJZ-AWEZNQCLSA-N
MW261.37 g/mol
LogP3.03
Rot. Bonds3

About (2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 12042963) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID12042963
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(CN2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C16H23NO2/c1-16(2,3)13-8-6-12(7-9-13)11-17-10-4-5-14(17)15(18)19/h6-9,14H,4-5,10-11H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyWNMPBAMNGXEEJZ-AWEZNQCLSA-N
XLogP3.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 12042963) is (2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid is CC(C)(C)c1ccc(CN2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WNMPBAMNGXEEJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)13-8-6-12(7-9-13)11-17-10-4-5-14(17)15(18)19/h6-9,14H,4-5,10-11H2,1-3H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12042963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).