methyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate

C13H25NO2 — CID 65088968

IUPACmethyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC(C(C)C)CC1
InChIInChI=1S/C13H25NO2/c1-10(2)11-6-5-8-13(14-3,9-7-11)12(15)16-4/h10-11,14H,5-9H2,1-4H3
InChIKeyRKDAEMCSCHHHDK-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.35
Rot. Bonds3

About methyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate

methyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate (PubChem CID 65088968) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate
PubChem CID65088968
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namemethyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC(C(C)C)CC1
InChIInChI=1S/C13H25NO2/c1-10(2)11-6-5-8-13(14-3,9-7-11)12(15)16-4/h10-11,14H,5-9H2,1-4H3
InChIKeyRKDAEMCSCHHHDK-UHFFFAOYSA-N
XLogP2.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 methyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate?
The IUPAC name of methyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate (CID 65088968) is methyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate.
What is the SMILES notation for methyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate?
The canonical SMILES for methyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate is CNC1(C(=O)OC)CCCC(C(C)C)CC1.
What is the InChIKey of methyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate?
The InChIKey is RKDAEMCSCHHHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-10(2)11-6-5-8-13(14-3,9-7-11)12(15)16-4/h10-11,14H,5-9H2,1-4H3.
What are the key properties of methyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate?
methyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(methylamino)-4-propan-2-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 65088968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).