(3S)-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid

C22H29N3O2 — CID 69146321

IUPAC(3S)-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)CN(Cc1ccccc1Cc1ccccn1)[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C22H29N3O2/c1-17(2)14-25(21-10-12-24(16-21)22(26)27)15-19-8-4-3-7-18(19)13-20-9-5-6-11-23-20/h3-9,11,17,21H,10,12-16H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKeySLFIIFUQHQPYEG-NRFANRHFSA-N
MW367.49 g/mol
LogP3.88
Rot. Bonds7

About (3S)-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid

(3S)-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 69146321) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (3S)-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid
PubChem CID69146321
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(3S)-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)CN(Cc1ccccc1Cc1ccccn1)[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C22H29N3O2/c1-17(2)14-25(21-10-12-24(16-21)22(26)27)15-19-8-4-3-7-18(19)13-20-9-5-6-11-23-20/h3-9,11,17,21H,10,12-16H2,1-2H3,(H,26,27)/t21-/m0/s1
InChIKeySLFIIFUQHQPYEG-NRFANRHFSA-N
XLogP3.88
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-tert-butyl-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid
CID 69062339
1-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethanone
CID 83290596
tert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 91298463
N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)azetidin-3-amine
CID 172908974
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426
2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
CID 46982647
(2S)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone
CID 129477697
(2R)-2-hydroxy-1-[(3S)-3-[methyl(pyrimidin-2-ylmethyl)amino]pyrrolidin-1-yl]-2-phenylethanone
CID 129477695
(3R)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(pyridin-2-ylmethoxy)piperidine-1-carboxamide
CID 126427006
1-[(3R)-3-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]prop-2-en-1-one
CID 166764311
N-cyclopentyl-2-[2-methylpropyl(pyridin-2-ylmethyl)amino]propanamide
CID 50963305
3-methyl-1-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102781852

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid (CID 69146321) is (3S)-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid is CC(C)CN(Cc1ccccc1Cc1ccccn1)[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is SLFIIFUQHQPYEG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-17(2)14-25(21-10-12-24(16-21)22(26)27)15-19-8-4-3-7-18(19)13-20-9-5-6-11-23-20/h3-9,11,17,21H,10,12-16H2,1-2H3,(H,26,27)/t21-/m0/s1.
What are the key properties of (3S)-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid?
(3S)-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 367.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-methylpropyl-[[2-(pyridin-2-ylmethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69146321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).