methyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate

C11H20BrNO3 — CID 103254115

IUPACmethyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate
SMILESCOC(=O)C(Br)CNCC1CCCCC1O
InChIInChI=1S/C11H20BrNO3/c1-16-11(15)9(12)7-13-6-8-4-2-3-5-10(8)14/h8-10,13-14H,2-7H2,1H3
InChIKeyJUMSETDRBUMBEP-UHFFFAOYSA-N
MW294.19 g/mol
LogP1.06
Rot. Bonds5

About methyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate

methyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate (PubChem CID 103254115) has the molecular formula C11H20BrNO3 and a molecular weight of 294.19 g/mol. Its IUPAC name is methyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate
PubChem CID103254115
Molecular FormulaC11H20BrNO3
Molecular Weight294.19 g/mol
Exact Mass293.06
IUPAC Namemethyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate
SMILESCOC(=O)C(Br)CNCC1CCCCC1O
InChIInChI=1S/C11H20BrNO3/c1-16-11(15)9(12)7-13-6-8-4-2-3-5-10(8)14/h8-10,13-14H,2-7H2,1H3
InChIKeyJUMSETDRBUMBEP-UHFFFAOYSA-N
XLogP1.06
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate
CID 103250438
methyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate
CID 103262920
2-amino-3-[(2-hydroxycyclopentyl)methylamino]propanamide
CID 103255185
methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate
CID 103240079
methyl 2-bromo-3-(oxan-3-ylmethylamino)propanoate
CID 103242246
methyl 2-bromo-3-(oxolan-3-ylmethylamino)propanoate
CID 103242537
2-[(2-hydroxycyclohexyl)methylamino]-N-propan-2-ylacetamide
CID 64911813
N'-hydroxy-3-[(2-hydroxycyclohexyl)methylamino]-2-methylpropanimidamide
CID 77050193
methyl 2-bromo-3-(cyclohexanecarbonylamino)propanoate
CID 103492560
methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate
CID 103492357
3-[(2-hydroxycyclohexyl)methylamino]-2-methylpropanenitrile
CID 64910976
methyl 2-[(2-hydroxycyclohexyl)methylamino]hexanoate
CID 103254108

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate (CID 103254115) is methyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate is COC(=O)C(Br)CNCC1CCCCC1O.
What is the InChIKey of methyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate?
The InChIKey is JUMSETDRBUMBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO3/c1-16-11(15)9(12)7-13-6-8-4-2-3-5-10(8)14/h8-10,13-14H,2-7H2,1H3.
What are the key properties of methyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate?
methyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate has a molecular weight of 294.19 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate is sourced from PubChem (CID 103254115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).