ethyl N-(1,2,4a,8a-tetrahydronaphthalen-1-yl)carbamate

C13H17NO2 — CID 57189444

IUPACethyl N-(1,2,4a,8a-tetrahydronaphthalen-1-yl)carbamate
SMILESCCOC(=O)NC1CC=CC2C=CC=CC21
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)14-12-9-5-7-10-6-3-4-8-11(10)12/h3-8,10-12H,2,9H2,1H3,(H,14,15)
InChIKeyQCGWVGYQBFOJDL-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.42
Rot. Bonds2

About ethyl N-(1,2,4a,8a-tetrahydronaphthalen-1-yl)carbamate

ethyl N-(1,2,4a,8a-tetrahydronaphthalen-1-yl)carbamate (PubChem CID 57189444) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is ethyl N-(1,2,4a,8a-tetrahydronaphthalen-1-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(1,2,4a,8a-tetrahydronaphthalen-1-yl)carbamate
PubChem CID57189444
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Nameethyl N-(1,2,4a,8a-tetrahydronaphthalen-1-yl)carbamate
SMILESCCOC(=O)NC1CC=CC2C=CC=CC21
InChIInChI=1S/C13H17NO2/c1-2-16-13(15)14-12-9-5-7-10-6-3-4-8-11(10)12/h3-8,10-12H,2,9H2,1H3,(H,14,15)
InChIKeyQCGWVGYQBFOJDL-UHFFFAOYSA-N
XLogP2.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 ethyl N-(1,2,4a,8a-tetrahydronaphthalen-1-yl)carbamate?
The IUPAC name of ethyl N-(1,2,4a,8a-tetrahydronaphthalen-1-yl)carbamate (CID 57189444) is ethyl N-(1,2,4a,8a-tetrahydronaphthalen-1-yl)carbamate.
What is the SMILES notation for ethyl N-(1,2,4a,8a-tetrahydronaphthalen-1-yl)carbamate?
The canonical SMILES for ethyl N-(1,2,4a,8a-tetrahydronaphthalen-1-yl)carbamate is CCOC(=O)NC1CC=CC2C=CC=CC21.
What is the InChIKey of ethyl N-(1,2,4a,8a-tetrahydronaphthalen-1-yl)carbamate?
The InChIKey is QCGWVGYQBFOJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-16-13(15)14-12-9-5-7-10-6-3-4-8-11(10)12/h3-8,10-12H,2,9H2,1H3,(H,14,15).
What are the key properties of ethyl N-(1,2,4a,8a-tetrahydronaphthalen-1-yl)carbamate?
ethyl N-(1,2,4a,8a-tetrahydronaphthalen-1-yl)carbamate has a molecular weight of 219.28 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(1,2,4a,8a-tetrahydronaphthalen-1-yl)carbamate is sourced from PubChem (CID 57189444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).