(2S)-2-tert-butyl-2-[[methyl(3-pyridin-3-ylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylic acid

C19H29N3O2 — CID 70119069

IUPAC(2S)-2-tert-butyl-2-[[methyl(3-pyridin-3-ylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCN(CC=Cc1cccnc1)C[C@@]1(C(C)(C)C)CCCN1C(=O)O
InChIInChI=1S/C19H29N3O2/c1-18(2,3)19(10-7-13-22(19)17(23)24)15-21(4)12-6-9-16-8-5-11-20-14-16/h5-6,8-9,11,14H,7,10,12-13,15H2,1-4H3,(H,23,24)/t19-/m1/s1
InChIKeyCEFUZRAQEACIJU-LJQANCHMSA-N
MW331.46 g/mol
LogP3.59
Rot. Bonds5

About (2S)-2-tert-butyl-2-[[methyl(3-pyridin-3-ylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylic acid

(2S)-2-tert-butyl-2-[[methyl(3-pyridin-3-ylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 70119069) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2S)-2-tert-butyl-2-[[methyl(3-pyridin-3-ylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-2-[[methyl(3-pyridin-3-ylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID70119069
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(2S)-2-tert-butyl-2-[[methyl(3-pyridin-3-ylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCN(CC=Cc1cccnc1)C[C@@]1(C(C)(C)C)CCCN1C(=O)O
InChIInChI=1S/C19H29N3O2/c1-18(2,3)19(10-7-13-22(19)17(23)24)15-21(4)12-6-9-16-8-5-11-20-14-16/h5-6,8-9,11,14H,7,10,12-13,15H2,1-4H3,(H,23,24)/t19-/m1/s1
InChIKeyCEFUZRAQEACIJU-LJQANCHMSA-N
XLogP3.59
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-2-[[methyl(3-pyridin-3-ylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-2-[[methyl(3-pyridin-3-ylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylic acid (CID 70119069) is (2S)-2-tert-butyl-2-[[methyl(3-pyridin-3-ylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-2-[[methyl(3-pyridin-3-ylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-2-[[methyl(3-pyridin-3-ylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylic acid is CN(CC=Cc1cccnc1)C[C@@]1(C(C)(C)C)CCCN1C(=O)O.
What is the InChIKey of (2S)-2-tert-butyl-2-[[methyl(3-pyridin-3-ylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is CEFUZRAQEACIJU-LJQANCHMSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-18(2,3)19(10-7-13-22(19)17(23)24)15-21(4)12-6-9-16-8-5-11-20-14-16/h5-6,8-9,11,14H,7,10,12-13,15H2,1-4H3,(H,23,24)/t19-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-2-[[methyl(3-pyridin-3-ylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylic acid?
(2S)-2-tert-butyl-2-[[methyl(3-pyridin-3-ylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-2-[[methyl(3-pyridin-3-ylprop-2-enyl)amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70119069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).