ethyl 3-(3-methylbutan-2-ylamino)cyclopentane-1-carboxylate

C13H25NO2 — CID 104628489

IUPACethyl 3-(3-methylbutan-2-ylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(C)C(C)C)C1
InChIInChI=1S/C13H25NO2/c1-5-16-13(15)11-6-7-12(8-11)14-10(4)9(2)3/h9-12,14H,5-8H2,1-4H3
InChIKeyHESFMPVRFDSUTM-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.35
Rot. Bonds5

About ethyl 3-(3-methylbutan-2-ylamino)cyclopentane-1-carboxylate

ethyl 3-(3-methylbutan-2-ylamino)cyclopentane-1-carboxylate (PubChem CID 104628489) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is ethyl 3-(3-methylbutan-2-ylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methylbutan-2-ylamino)cyclopentane-1-carboxylate
PubChem CID104628489
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameethyl 3-(3-methylbutan-2-ylamino)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(C)C(C)C)C1
InChIInChI=1S/C13H25NO2/c1-5-16-13(15)11-6-7-12(8-11)14-10(4)9(2)3/h9-12,14H,5-8H2,1-4H3
InChIKeyHESFMPVRFDSUTM-UHFFFAOYSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methylbutan-2-ylamino)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-(3-methylbutan-2-ylamino)cyclopentane-1-carboxylate (CID 104628489) is ethyl 3-(3-methylbutan-2-ylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-methylbutan-2-ylamino)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-(3-methylbutan-2-ylamino)cyclopentane-1-carboxylate is CCOC(=O)C1CCC(NC(C)C(C)C)C1.
What is the InChIKey of ethyl 3-(3-methylbutan-2-ylamino)cyclopentane-1-carboxylate?
The InChIKey is HESFMPVRFDSUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-5-16-13(15)11-6-7-12(8-11)14-10(4)9(2)3/h9-12,14H,5-8H2,1-4H3.
What are the key properties of ethyl 3-(3-methylbutan-2-ylamino)cyclopentane-1-carboxylate?
ethyl 3-(3-methylbutan-2-ylamino)cyclopentane-1-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methylbutan-2-ylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 104628489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).