ethyl 2-methoxy-1-(prop-2-ynylamino)cyclohexane-1-carboxylate

C13H21NO3 — CID 106873124

IUPACethyl 2-methoxy-1-(prop-2-ynylamino)cyclohexane-1-carboxylate
SMILESC#CCNC1(C(=O)OCC)CCCCC1OC
InChIInChI=1S/C13H21NO3/c1-4-10-14-13(12(15)17-5-2)9-7-6-8-11(13)16-3/h1,11,14H,5-10H2,2-3H3
InChIKeyLLAPBDFRCFNASS-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.10
Rot. Bonds5

About ethyl 2-methoxy-1-(prop-2-ynylamino)cyclohexane-1-carboxylate

ethyl 2-methoxy-1-(prop-2-ynylamino)cyclohexane-1-carboxylate (PubChem CID 106873124) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl 2-methoxy-1-(prop-2-ynylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methoxy-1-(prop-2-ynylamino)cyclohexane-1-carboxylate
PubChem CID106873124
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl 2-methoxy-1-(prop-2-ynylamino)cyclohexane-1-carboxylate
SMILESC#CCNC1(C(=O)OCC)CCCCC1OC
InChIInChI=1S/C13H21NO3/c1-4-10-14-13(12(15)17-5-2)9-7-6-8-11(13)16-3/h1,11,14H,5-10H2,2-3H3
InChIKeyLLAPBDFRCFNASS-UHFFFAOYSA-N
XLogP1.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methoxy-1-(2-methoxyethylamino)cyclohexane-1-carboxylate
CID 106873125
ethyl 2-methoxy-1-(2-methylpropylamino)cyclohexane-1-carboxylate
CID 106873081
ethyl 1-(butan-2-ylamino)-2-methoxycyclohexane-1-carboxylate
CID 106873112
ethyl 1-(2-chloroanilino)-2-methoxycyclohexane-1-carboxylate
CID 106872999
ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate
CID 62365824
ethyl 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate
CID 114818422
2-methoxy-1-(2-methylpropylamino)cyclohexane-1-carboxamide
CID 106872898
2-tert-butyl-1-(prop-2-ynylamino)cyclohexane-1-carboxylic acid
CID 61340120
1-[2-(diethylamino)ethylamino]-2-methoxycyclohexane-1-carboxamide
CID 106872875
1-(cyclopropylamino)-2-methoxycyclohexane-1-carboxamide
CID 106872901
methyl 1-amino-2-methoxycyclohexane-1-carboxylate
CID 106872967
methyl 1-(3-azidopropylamino)-2-methoxycyclohexane-1-carboxylate
CID 106873198

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxy-1-(prop-2-ynylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-methoxy-1-(prop-2-ynylamino)cyclohexane-1-carboxylate (CID 106873124) is ethyl 2-methoxy-1-(prop-2-ynylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-methoxy-1-(prop-2-ynylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-methoxy-1-(prop-2-ynylamino)cyclohexane-1-carboxylate is C#CCNC1(C(=O)OCC)CCCCC1OC.
What is the InChIKey of ethyl 2-methoxy-1-(prop-2-ynylamino)cyclohexane-1-carboxylate?
The InChIKey is LLAPBDFRCFNASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-10-14-13(12(15)17-5-2)9-7-6-8-11(13)16-3/h1,11,14H,5-10H2,2-3H3.
What are the key properties of ethyl 2-methoxy-1-(prop-2-ynylamino)cyclohexane-1-carboxylate?
ethyl 2-methoxy-1-(prop-2-ynylamino)cyclohexane-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxy-1-(prop-2-ynylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 106873124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).