(2S,4R)-4-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxylic acid

C19H23NO4 — CID 77093083

IUPAC(2S,4R)-4-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)Oc1ccc2ccccc2c1CN1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C19H23NO4/c1-12(2)24-18-8-7-13-5-3-4-6-15(13)16(18)11-20-10-14(21)9-17(20)19(22)23/h3-8,12,14,17,21H,9-11H2,1-2H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyKEJXGRJVWXNZFA-PBHICJAKSA-N
MW329.40 g/mol
LogP2.65
Rot. Bonds5

About (2S,4R)-4-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 77093083) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID77093083
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(2S,4R)-4-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)Oc1ccc2ccccc2c1CN1C[C@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C19H23NO4/c1-12(2)24-18-8-7-13-5-3-4-6-15(13)16(18)11-20-10-14(21)9-17(20)19(22)23/h3-8,12,14,17,21H,9-11H2,1-2H3,(H,22,23)/t14-,17+/m1/s1
InChIKeyKEJXGRJVWXNZFA-PBHICJAKSA-N
XLogP2.65
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxylic acid (CID 77093083) is (2S,4R)-4-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxylic acid is CC(C)Oc1ccc2ccccc2c1CN1C[C@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KEJXGRJVWXNZFA-PBHICJAKSA-N. The full InChI is InChI=1S/C19H23NO4/c1-12(2)24-18-8-7-13-5-3-4-6-15(13)16(18)11-20-10-14(21)9-17(20)19(22)23/h3-8,12,14,17,21H,9-11H2,1-2H3,(H,22,23)/t14-,17+/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 77093083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).