5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid

C18H25NO3 — CID 117488531

IUPAC5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(C)c2c(c(C)c1C1CC(C(=O)O)CN1)CCCC2
InChIInChI=1S/C18H25NO3/c1-10-13-6-4-5-7-14(13)11(2)17(22-3)16(10)15-8-12(9-19-15)18(20)21/h12,15,19H,4-9H2,1-3H3,(H,20,21)
InChIKeyRKCVEWIDKHHPBA-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.93
Rot. Bonds3

About 5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid

5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 117488531) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID117488531
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(C)c2c(c(C)c1C1CC(C(=O)O)CN1)CCCC2
InChIInChI=1S/C18H25NO3/c1-10-13-6-4-5-7-14(13)11(2)17(22-3)16(10)15-8-12(9-19-15)18(20)21/h12,15,19H,4-9H2,1-3H3,(H,20,21)
InChIKeyRKCVEWIDKHHPBA-UHFFFAOYSA-N
XLogP2.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid (CID 117488531) is 5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid is COc1c(C)c2c(c(C)c1C1CC(C(=O)O)CN1)CCCC2.
What is the InChIKey of 5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is RKCVEWIDKHHPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-10-13-6-4-5-7-14(13)11(2)17(22-3)16(10)15-8-12(9-19-15)18(20)21/h12,15,19H,4-9H2,1-3H3,(H,20,21).
What are the key properties of 5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid?
5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117488531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).