5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid

C23H30N2O5 — CID 126708218

IUPAC5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](CC2=CNC(C(=O)O)C=C2)CC[C@@H]1[C@H](O)c1ccccc1
InChIInChI=1S/C23H30N2O5/c1-23(2,3)30-22(29)25-17(13-15-9-11-18(21(27)28)24-14-15)10-12-19(25)20(26)16-7-5-4-6-8-16/h4-9,11,14,17-20,24,26H,10,12-13H2,1-3H3,(H,27,28)/t17-,18?,19+,20+/m0/s1
InChIKeyNAWLPFJTDVABAG-LTLCQPOLSA-N
MW414.50 g/mol
LogP3.37
Rot. Bonds5

About 5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid

5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid (PubChem CID 126708218) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid
PubChem CID126708218
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](CC2=CNC(C(=O)O)C=C2)CC[C@@H]1[C@H](O)c1ccccc1
InChIInChI=1S/C23H30N2O5/c1-23(2,3)30-22(29)25-17(13-15-9-11-18(21(27)28)24-14-15)10-12-19(25)20(26)16-7-5-4-6-8-16/h4-9,11,14,17-20,24,26H,10,12-13H2,1-3H3,(H,27,28)/t17-,18?,19+,20+/m0/s1
InChIKeyNAWLPFJTDVABAG-LTLCQPOLSA-N
XLogP3.37
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid?
The IUPAC name of 5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid (CID 126708218) is 5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@H](CC2=CNC(C(=O)O)C=C2)CC[C@@H]1[C@H](O)c1ccccc1.
What is the InChIKey of 5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid?
The InChIKey is NAWLPFJTDVABAG-LTLCQPOLSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-23(2,3)30-22(29)25-17(13-15-9-11-18(21(27)28)24-14-15)10-12-19(25)20(26)16-7-5-4-6-8-16/h4-9,11,14,17-20,24,26H,10,12-13H2,1-3H3,(H,27,28)/t17-,18?,19+,20+/m0/s1.
What are the key properties of 5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid?
5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid has a molecular weight of 414.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-dihydropyridine-2-carboxylic acid is sourced from PubChem (CID 126708218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).