(1S,4R)-4-[(2-propan-2-yloxynaphthalen-1-yl)methylcarbamoyl]cyclobut-2-ene-1-carboxylic acid

C20H21NO4 — CID 167926415

IUPAC(1S,4R)-4-[(2-propan-2-yloxynaphthalen-1-yl)methylcarbamoyl]cyclobut-2-ene-1-carboxylic acid
SMILESCC(C)Oc1ccc2ccccc2c1CNC(=O)[C@@H]1C=C[C@@H]1C(=O)O
InChIInChI=1S/C20H21NO4/c1-12(2)25-18-10-7-13-5-3-4-6-14(13)17(18)11-21-19(22)15-8-9-16(15)20(23)24/h3-10,12,15-16H,11H2,1-2H3,(H,21,22)(H,23,24)/t15-,16+/m1/s1
InChIKeyFWTLPVFKYKMTHB-CVEARBPZSA-N
MW339.39 g/mol
LogP3.13
Rot. Bonds6

About (1S,4R)-4-[(2-propan-2-yloxynaphthalen-1-yl)methylcarbamoyl]cyclobut-2-ene-1-carboxylic acid

(1S,4R)-4-[(2-propan-2-yloxynaphthalen-1-yl)methylcarbamoyl]cyclobut-2-ene-1-carboxylic acid (PubChem CID 167926415) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (1S,4R)-4-[(2-propan-2-yloxynaphthalen-1-yl)methylcarbamoyl]cyclobut-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-4-[(2-propan-2-yloxynaphthalen-1-yl)methylcarbamoyl]cyclobut-2-ene-1-carboxylic acid
PubChem CID167926415
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(1S,4R)-4-[(2-propan-2-yloxynaphthalen-1-yl)methylcarbamoyl]cyclobut-2-ene-1-carboxylic acid
SMILESCC(C)Oc1ccc2ccccc2c1CNC(=O)[C@@H]1C=C[C@@H]1C(=O)O
InChIInChI=1S/C20H21NO4/c1-12(2)25-18-10-7-13-5-3-4-6-14(13)17(18)11-21-19(22)15-8-9-16(15)20(23)24/h3-10,12,15-16H,11H2,1-2H3,(H,21,22)(H,23,24)/t15-,16+/m1/s1
InChIKeyFWTLPVFKYKMTHB-CVEARBPZSA-N
XLogP3.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[(2-propan-2-yloxynaphthalen-1-yl)methylcarbamoyl]cyclobut-2-ene-1-carboxylic acid?
The IUPAC name of (1S,4R)-4-[(2-propan-2-yloxynaphthalen-1-yl)methylcarbamoyl]cyclobut-2-ene-1-carboxylic acid (CID 167926415) is (1S,4R)-4-[(2-propan-2-yloxynaphthalen-1-yl)methylcarbamoyl]cyclobut-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-4-[(2-propan-2-yloxynaphthalen-1-yl)methylcarbamoyl]cyclobut-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,4R)-4-[(2-propan-2-yloxynaphthalen-1-yl)methylcarbamoyl]cyclobut-2-ene-1-carboxylic acid is CC(C)Oc1ccc2ccccc2c1CNC(=O)[C@@H]1C=C[C@@H]1C(=O)O.
What is the InChIKey of (1S,4R)-4-[(2-propan-2-yloxynaphthalen-1-yl)methylcarbamoyl]cyclobut-2-ene-1-carboxylic acid?
The InChIKey is FWTLPVFKYKMTHB-CVEARBPZSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12(2)25-18-10-7-13-5-3-4-6-14(13)17(18)11-21-19(22)15-8-9-16(15)20(23)24/h3-10,12,15-16H,11H2,1-2H3,(H,21,22)(H,23,24)/t15-,16+/m1/s1.
What are the key properties of (1S,4R)-4-[(2-propan-2-yloxynaphthalen-1-yl)methylcarbamoyl]cyclobut-2-ene-1-carboxylic acid?
(1S,4R)-4-[(2-propan-2-yloxynaphthalen-1-yl)methylcarbamoyl]cyclobut-2-ene-1-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[(2-propan-2-yloxynaphthalen-1-yl)methylcarbamoyl]cyclobut-2-ene-1-carboxylic acid is sourced from PubChem (CID 167926415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).