(2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid

C18H23NO4 — CID 15021269

IUPAC(2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(c1)CCC(CC(=O)N1CCC[C@H]1C(=O)O)C2
InChIInChI=1S/C18H23NO4/c1-23-15-7-6-13-9-12(4-5-14(13)11-15)10-17(20)19-8-2-3-16(19)18(21)22/h6-7,11-12,16H,2-5,8-10H2,1H3,(H,21,22)/t12?,16-/m0/s1
InChIKeyNJXTUZGOZNIFPM-INSVYWFGSA-N
MW317.38 g/mol
LogP2.27
Rot. Bonds4

About (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 15021269) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID15021269
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(c1)CCC(CC(=O)N1CCC[C@H]1C(=O)O)C2
InChIInChI=1S/C18H23NO4/c1-23-15-7-6-13-9-12(4-5-14(13)11-15)10-17(20)19-8-2-3-16(19)18(21)22/h6-7,11-12,16H,2-5,8-10H2,1H3,(H,21,22)/t12?,16-/m0/s1
InChIKeyNJXTUZGOZNIFPM-INSVYWFGSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 15021269) is (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid is COc1ccc2c(c1)CCC(CC(=O)N1CCC[C@H]1C(=O)O)C2.
What is the InChIKey of (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NJXTUZGOZNIFPM-INSVYWFGSA-N. The full InChI is InChI=1S/C18H23NO4/c1-23-15-7-6-13-9-12(4-5-14(13)11-15)10-17(20)19-8-2-3-16(19)18(21)22/h6-7,11-12,16H,2-5,8-10H2,1H3,(H,21,22)/t12?,16-/m0/s1.
What are the key properties of (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 15021269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).