ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate

C13H21NO2 — CID 62365824

IUPACethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate
SMILESC#CCNC1(C(=O)OCC)CCCCCC1
InChIInChI=1S/C13H21NO2/c1-3-11-14-13(12(15)16-4-2)9-7-5-6-8-10-13/h1,14H,4-11H2,2H3
InChIKeyRTBYTQJNKRBWGV-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.87
Rot. Bonds4

About ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate

ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate (PubChem CID 62365824) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate
PubChem CID62365824
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate
SMILESC#CCNC1(C(=O)OCC)CCCCCC1
InChIInChI=1S/C13H21NO2/c1-3-11-14-13(12(15)16-4-2)9-7-5-6-8-10-13/h1,14H,4-11H2,2H3
InChIKeyRTBYTQJNKRBWGV-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
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 8-(prop-2-ynylamino)spiro[4.5]decane-8-carboxylate
CID 114818422
methyl 1-(prop-2-ynylamino)cyclohexane-1-carboxylate
CID 62367369
ethyl 3,3-dimethyl-1-(prop-2-ynylamino)cyclopentane-1-carboxylate
CID 80700136
ethyl 1-(propylamino)cycloheptane-1-carboxylate
CID 60796518
ethyl 1-[(3-ethoxy-3-oxopropyl)amino]cyclohexane-1-carboxylate
CID 13282852
ethyl 2-(prop-2-ynylamino)-1,3-dihydroindene-2-carboxylate
CID 55063107
ethyl 2-methoxy-1-(prop-2-ynylamino)cyclohexane-1-carboxylate
CID 106873124
ethyl 1-(benzylamino)cyclooctane-1-carboxylate
CID 63524439
ethyl 1-(cyclopentylamino)cyclooctane-1-carboxylate
CID 54892627
methyl 4-(prop-2-ynylamino)oxepane-4-carboxylate
CID 65079465
ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
CID 54890281
methyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate
CID 65084798

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate?
The IUPAC name of ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate (CID 62365824) is ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate?
The canonical SMILES for ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate is C#CCNC1(C(=O)OCC)CCCCCC1.
What is the InChIKey of ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate?
The InChIKey is RTBYTQJNKRBWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-11-14-13(12(15)16-4-2)9-7-5-6-8-10-13/h1,14H,4-11H2,2H3.
What are the key properties of ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate?
ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate is sourced from PubChem (CID 62365824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).