methyl 2-bromo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate

C14H26BrNO2 — CID 103263743

IUPACmethyl 2-bromo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C14H26BrNO2/c1-13(2)6-10(7-14(3,4)9-13)16-8-11(15)12(17)18-5/h10-11,16H,6-9H2,1-5H3
InChIKeyPLJBTBRJNFOTBF-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.12
Rot. Bonds4

About methyl 2-bromo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate

methyl 2-bromo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate (PubChem CID 103263743) has the molecular formula C14H26BrNO2 and a molecular weight of 320.27 g/mol. Its IUPAC name is methyl 2-bromo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate
PubChem CID103263743
Molecular FormulaC14H26BrNO2
Molecular Weight320.27 g/mol
Exact Mass319.11
IUPAC Namemethyl 2-bromo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C14H26BrNO2/c1-13(2)6-10(7-14(3,4)9-13)16-8-11(15)12(17)18-5/h10-11,16H,6-9H2,1-5H3
InChIKeyPLJBTBRJNFOTBF-UHFFFAOYSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate
CID 113359608
2-methyl-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid
CID 103966158
methyl 2-bromo-3-[(2-methylcyclopropyl)amino]propanoate
CID 103249888
methyl 2-bromo-3-[(1,1-dioxothiolan-3-yl)amino]propanoate
CID 103231379
N-(2-ethylbutyl)-3,3,5,5-tetramethylcyclohexan-1-amine
CID 103965730
1,1-difluoro-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propan-2-ol
CID 103991359
methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]but-3-enoate
CID 114242563
1-propan-2-yloxy-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propan-2-ol
CID 103966285
3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid
CID 112681935
methyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate
CID 103262920
(2S,3S)-2-amino-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)pentanamide
CID 103951343
methyl 2-bromo-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]propanoate
CID 103239136

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate (CID 103263743) is methyl 2-bromo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate is COC(=O)C(Br)CNC1CC(C)(C)CC(C)(C)C1.
What is the InChIKey of methyl 2-bromo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate?
The InChIKey is PLJBTBRJNFOTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BrNO2/c1-13(2)6-10(7-14(3,4)9-13)16-8-11(15)12(17)18-5/h10-11,16H,6-9H2,1-5H3.
What are the key properties of methyl 2-bromo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate?
methyl 2-bromo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate has a molecular weight of 320.27 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoate is sourced from PubChem (CID 103263743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).