methyl 1-(butan-2-ylamino)-4-ethylcyclohexane-1-carboxylate

C14H27NO2 — CID 54908157

IUPACmethyl 1-(butan-2-ylamino)-4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(NC(C)CC)(C(=O)OC)CC1
InChIInChI=1S/C14H27NO2/c1-5-11(3)15-14(13(16)17-4)9-7-12(6-2)8-10-14/h11-12,15H,5-10H2,1-4H3
InChIKeySWDKCDVVBIXSHA-UHFFFAOYSA-N
MW241.37 g/mol
LogP2.89
Rot. Bonds5

About methyl 1-(butan-2-ylamino)-4-ethylcyclohexane-1-carboxylate

methyl 1-(butan-2-ylamino)-4-ethylcyclohexane-1-carboxylate (PubChem CID 54908157) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is methyl 1-(butan-2-ylamino)-4-ethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(butan-2-ylamino)-4-ethylcyclohexane-1-carboxylate
PubChem CID54908157
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Namemethyl 1-(butan-2-ylamino)-4-ethylcyclohexane-1-carboxylate
SMILESCCC1CCC(NC(C)CC)(C(=O)OC)CC1
InChIInChI=1S/C14H27NO2/c1-5-11(3)15-14(13(16)17-4)9-7-12(6-2)8-10-14/h11-12,15H,5-10H2,1-4H3
InChIKeySWDKCDVVBIXSHA-UHFFFAOYSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(butan-2-ylamino)-4-ethylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(butan-2-ylamino)-4-ethylcyclohexane-1-carboxylate (CID 54908157) is methyl 1-(butan-2-ylamino)-4-ethylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(butan-2-ylamino)-4-ethylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(butan-2-ylamino)-4-ethylcyclohexane-1-carboxylate is CCC1CCC(NC(C)CC)(C(=O)OC)CC1.
What is the InChIKey of methyl 1-(butan-2-ylamino)-4-ethylcyclohexane-1-carboxylate?
The InChIKey is SWDKCDVVBIXSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2/c1-5-11(3)15-14(13(16)17-4)9-7-12(6-2)8-10-14/h11-12,15H,5-10H2,1-4H3.
What are the key properties of methyl 1-(butan-2-ylamino)-4-ethylcyclohexane-1-carboxylate?
methyl 1-(butan-2-ylamino)-4-ethylcyclohexane-1-carboxylate has a molecular weight of 241.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(butan-2-ylamino)-4-ethylcyclohexane-1-carboxylate is sourced from PubChem (CID 54908157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).