ethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate

C15H28N2O3 — CID 65229579

IUPACethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)C(CN)C(C)C)CC1
InChIInChI=1S/C15H28N2O3/c1-4-20-15(19)11-5-7-12(8-6-11)17-14(18)13(9-16)10(2)3/h10-13H,4-9,16H2,1-3H3,(H,17,18)
InChIKeyXOHWBJCBNHIZQE-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.46
Rot. Bonds6

About ethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate

ethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate (PubChem CID 65229579) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is ethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate
PubChem CID65229579
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nameethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(NC(=O)C(CN)C(C)C)CC1
InChIInChI=1S/C15H28N2O3/c1-4-20-15(19)11-5-7-12(8-6-11)17-14(18)13(9-16)10(2)3/h10-13H,4-9,16H2,1-3H3,(H,17,18)
InChIKeyXOHWBJCBNHIZQE-UHFFFAOYSA-N
XLogP1.46
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate
CID 62401052
ethyl 4-[(2-amino-3-methylbutanoyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 119297446
ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate
CID 107904147
ethyl 4-[2-(methylamino)propanoylamino]cyclohexane-1-carboxylate
CID 62638586
ethyl 4-[[2-methyl-3-(methylamino)propanoyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 119738207
ethyl 4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 119738203
ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate
CID 119738180
ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 119738179
ethyl 4-(methoxycarbonylamino)cyclohexane-1-carboxylate
CID 115270432
ethyl 4-(2-methylpentan-3-ylamino)cyclohexane-1-carboxylate
CID 54866931
3-[(4-ethoxycarbonylcyclohexyl)amino]-3-oxopropanoic acid
CID 62230215
ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate
CID 60933173

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate (CID 65229579) is ethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(NC(=O)C(CN)C(C)C)CC1.
What is the InChIKey of ethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is XOHWBJCBNHIZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-4-20-15(19)11-5-7-12(8-6-11)17-14(18)13(9-16)10(2)3/h10-13H,4-9,16H2,1-3H3,(H,17,18).
What are the key properties of ethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate?
ethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 65229579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).