methyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate

C13H21NO2 — CID 65084798

IUPACmethyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate
SMILESC#CCNC1(C(=O)OC)CCCC(C)CC1
InChIInChI=1S/C13H21NO2/c1-4-10-14-13(12(15)16-3)8-5-6-11(2)7-9-13/h1,11,14H,5-10H2,2-3H3
InChIKeyQQILSKIWVUVHSR-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.72
Rot. Bonds3

About methyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate

methyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate (PubChem CID 65084798) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is methyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate
PubChem CID65084798
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namemethyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate
SMILESC#CCNC1(C(=O)OC)CCCC(C)CC1
InChIInChI=1S/C13H21NO2/c1-4-10-14-13(12(15)16-3)8-5-6-11(2)7-9-13/h1,11,14H,5-10H2,2-3H3
InChIKeyQQILSKIWVUVHSR-UHFFFAOYSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

methyl 1-(prop-2-ynylamino)cyclohexane-1-carboxylate
CID 62367369
methyl 3-methyl-1-(prop-2-ynylamino)cyclobutane-1-carboxylate
CID 103563578
methyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate
CID 65085158
methyl 4-(prop-2-ynylamino)oxepane-4-carboxylate
CID 65079465
methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
CID 65085366
ethyl 1-(prop-2-ynylamino)cycloheptane-1-carboxylate
CID 62365824
methyl 1,1-dioxo-3-(prop-2-ynylamino)thiolane-3-carboxylate
CID 63166569
methyl 1-methyl-3-(prop-2-ynylamino)pyrrolidine-3-carboxylate
CID 62977159
methyl 1-[2-(dimethylamino)ethylamino]-3-methylcyclohexane-1-carboxylate
CID 54895132
methyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate
CID 65085053
methyl 4-methyl-1-[[2-(methylamino)acetyl]amino]cyclohexane-1-carboxylate
CID 119733667
ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65084789

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate?
The IUPAC name of methyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate (CID 65084798) is methyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate.
What is the SMILES notation for methyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate?
The canonical SMILES for methyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate is C#CCNC1(C(=O)OC)CCCC(C)CC1.
What is the InChIKey of methyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate?
The InChIKey is QQILSKIWVUVHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-10-14-13(12(15)16-3)8-5-6-11(2)7-9-13/h1,11,14H,5-10H2,2-3H3.
What are the key properties of methyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate?
methyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate is sourced from PubChem (CID 65084798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).