methyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate

C11H20BrNO3 — CID 103262920

IUPACmethyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC1CCCCCC1O
InChIInChI=1S/C11H20BrNO3/c1-16-11(15)8(12)7-13-9-5-3-2-4-6-10(9)14/h8-10,13-14H,2-7H2,1H3
InChIKeyOQTRTDRKTDNRDX-UHFFFAOYSA-N
MW294.19 g/mol
LogP1.21
Rot. Bonds4

About methyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate

methyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate (PubChem CID 103262920) has the molecular formula C11H20BrNO3 and a molecular weight of 294.19 g/mol. Its IUPAC name is methyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate
PubChem CID103262920
Molecular FormulaC11H20BrNO3
Molecular Weight294.19 g/mol
Exact Mass293.06
IUPAC Namemethyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC1CCCCCC1O
InChIInChI=1S/C11H20BrNO3/c1-16-11(15)8(12)7-13-9-5-3-2-4-6-10(9)14/h8-10,13-14H,2-7H2,1H3
InChIKeyOQTRTDRKTDNRDX-UHFFFAOYSA-N
XLogP1.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 51.21
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-[(2-methylcyclopropyl)amino]propanoate
CID 103249888
methyl 2-bromo-3-[(2-hydroxycyclohexyl)methylamino]propanoate
CID 103254115
2-(2,2-dimethoxyethylamino)cyclohexan-1-ol
CID 63696910
methyl 2-bromo-3-(cyclooctanecarbonylamino)propanoate
CID 103492357
methyl 2-bromo-3-(cyclohexanecarbonylamino)propanoate
CID 103492560
2-amino-3-[(2-hydroxycyclohexyl)amino]propanoic acid
CID 103249845
methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate
CID 103240079
methyl 2-bromo-3-[(1,3-dimethylpiperidin-4-yl)amino]propanoate
CID 103268568
methyl 3-[[(1S,2S)-2-hydroxycyclohexyl]amino]propanoate
CID 102731054
trans-(1R,2R)-2-(2-cyclopropylpropylamino)cyclohexan-1-ol
CID 102731666
benzyl 3-[(2-hydroxycyclohexyl)amino]-2-methylpropanoate
CID 106484006
trans-(1S,2S)-2-(2-methylsulfinylpropylamino)cyclohexan-1-ol
CID 102731693

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate (CID 103262920) is methyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate is COC(=O)C(Br)CNC1CCCCCC1O.
What is the InChIKey of methyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate?
The InChIKey is OQTRTDRKTDNRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO3/c1-16-11(15)8(12)7-13-9-5-3-2-4-6-10(9)14/h8-10,13-14H,2-7H2,1H3.
What are the key properties of methyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate?
methyl 2-bromo-3-[(2-hydroxycycloheptyl)amino]propanoate has a molecular weight of 294.19 g/mol, XLogP of 1.21, 4 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-hydroxycycloheptyl)amino]propanoate is sourced from PubChem (CID 103262920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).