ethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate

C13H21NO2 — CID 80700136

IUPACethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate
SMILESC#CCNC1(C(=O)OCC)CCC(C)(C)C1
InChIInChI=1S/C13H21NO2/c1-5-9-14-13(11(15)16-6-2)8-7-12(3,4)10-13/h1,14H,6-10H2,2-4H3
InChIKeyYFPBCZXUKNNPCH-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.72
Rot. Bonds4

About ethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate

ethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate (PubChem CID 80700136) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate
PubChem CID80700136
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate
SMILESC#CCNC1(C(=O)OCC)CCC(C)(C)C1
InChIInChI=1S/C13H21NO2/c1-5-9-14-13(11(15)16-6-2)8-7-12(3,4)10-13/h1,14H,6-10H2,2-4H3
InChIKeyYFPBCZXUKNNPCH-UHFFFAOYSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate
CID 62365824
ethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate
CID 114818422
methyl 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate
CID 79946522
ethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate
CID 55063107
ethyl 3,3-dimethyl-1-(thiophen-2-ylmethylamino)cyclopentane-1-carboxylate
CID 80698525
ethyl 3,3-dimethyl-1-(4-methylanilino)cyclopentane-1-carboxylate
CID 80699790
ethyl 1-[(1-ethoxycarbonylcyclopropyl)carbamoylamino]cyclopropane-1-carboxylate
CID 53399515
ethyl 5-chloro-2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate
CID 113291841
ethyl 3,3,5,5-tetramethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
CID 115999245
ethyl 1-(2-methoxyethylamino)-4,4-dimethylcycloheptane-1-carboxylate
CID 65086215
methyl 1-(prop-2-ynylamino)cyclohexane-1-carboxylate
CID 62367369
methyl 1-(2-methoxyethylamino)-3,3-dimethylcyclopentane-1-carboxylate
CID 80700254

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate (CID 80700136) is ethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate is C#CCNC1(C(=O)OCC)CCC(C)(C)C1.
What is the InChIKey of ethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate?
The InChIKey is YFPBCZXUKNNPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-9-14-13(11(15)16-6-2)8-7-12(3,4)10-13/h1,14H,6-10H2,2-4H3.
What are the key properties of ethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate?
ethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate is sourced from PubChem (CID 80700136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).