4-methylpentan-2-yl 1-aminocycloheptane-1-carboxylate

C14H27NO2 — CID 61279429

IUPAC4-methylpentan-2-yl 1-aminocycloheptane-1-carboxylate
SMILESCC(C)CC(C)OC(=O)C1(N)CCCCCC1
InChIInChI=1S/C14H27NO2/c1-11(2)10-12(3)17-13(16)14(15)8-6-4-5-7-9-14/h11-12H,4-10,15H2,1-3H3
InChIKeyRZHIQDHXSLYLSR-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.02
Rot. Bonds4

About 4-methylpentan-2-yl 1-aminocycloheptane-1-carboxylate

4-methylpentan-2-yl 1-aminocycloheptane-1-carboxylate (PubChem CID 61279429) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is 4-methylpentan-2-yl 1-aminocycloheptane-1-carboxylate.

Molecular Properties

Compound Name4-methylpentan-2-yl 1-aminocycloheptane-1-carboxylate
PubChem CID61279429
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name4-methylpentan-2-yl 1-aminocycloheptane-1-carboxylate
SMILESCC(C)CC(C)OC(=O)C1(N)CCCCCC1
InChIInChI=1S/C14H27NO2/c1-11(2)10-12(3)17-13(16)14(15)8-6-4-5-7-9-14/h11-12H,4-10,15H2,1-3H3
InChIKeyRZHIQDHXSLYLSR-UHFFFAOYSA-N
XLogP3.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 1-aminocycloheptane-1-carboxylate?
The IUPAC name of 4-methylpentan-2-yl 1-aminocycloheptane-1-carboxylate (CID 61279429) is 4-methylpentan-2-yl 1-aminocycloheptane-1-carboxylate.
What is the SMILES notation for 4-methylpentan-2-yl 1-aminocycloheptane-1-carboxylate?
The canonical SMILES for 4-methylpentan-2-yl 1-aminocycloheptane-1-carboxylate is CC(C)CC(C)OC(=O)C1(N)CCCCCC1.
What is the InChIKey of 4-methylpentan-2-yl 1-aminocycloheptane-1-carboxylate?
The InChIKey is RZHIQDHXSLYLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-11(2)10-12(3)17-13(16)14(15)8-6-4-5-7-9-14/h11-12H,4-10,15H2,1-3H3.
What are the key properties of 4-methylpentan-2-yl 1-aminocycloheptane-1-carboxylate?
4-methylpentan-2-yl 1-aminocycloheptane-1-carboxylate has a molecular weight of 241.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 1-aminocycloheptane-1-carboxylate is sourced from PubChem (CID 61279429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).