ethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]acetate

C18H25NO2 — CID 83982086

IUPACethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ccc3c(c2)CCCC3)C1
InChIInChI=1S/C18H25NO2/c1-2-21-18(20)11-14-9-10-19(13-14)17-8-7-15-5-3-4-6-16(15)12-17/h7-8,12,14H,2-6,9-11,13H2,1H3
InChIKeyLVMRPACQOBVXQM-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.34
Rot. Bonds4

About ethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]acetate

ethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]acetate (PubChem CID 83982086) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is ethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]acetate
PubChem CID83982086
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nameethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ccc3c(c2)CCCC3)C1
InChIInChI=1S/C18H25NO2/c1-2-21-18(20)11-14-9-10-19(13-14)17-8-7-15-5-3-4-6-16(15)12-17/h7-8,12,14H,2-6,9-11,13H2,1H3
InChIKeyLVMRPACQOBVXQM-UHFFFAOYSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]acetate?
The IUPAC name of ethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]acetate (CID 83982086) is ethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]acetate is CCOC(=O)CC1CCN(c2ccc3c(c2)CCCC3)C1.
What is the InChIKey of ethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]acetate?
The InChIKey is LVMRPACQOBVXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-21-18(20)11-14-9-10-19(13-14)17-8-7-15-5-3-4-6-16(15)12-17/h7-8,12,14H,2-6,9-11,13H2,1H3.
What are the key properties of ethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]acetate?
ethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]acetate has a molecular weight of 287.40 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 83982086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).