methyl 2-bromo-3-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate

C12H23BrN2O2 — CID 103262330

IUPACmethyl 2-bromo-3-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate
SMILESCOC(=O)C(Br)CNCC1(N(C)C)CCCC1
InChIInChI=1S/C12H23BrN2O2/c1-15(2)12(6-4-5-7-12)9-14-8-10(13)11(16)17-3/h10,14H,4-9H2,1-3H3
InChIKeyUDTAFLZTIKFRHK-UHFFFAOYSA-N
MW307.23 g/mol
LogP1.39
Rot. Bonds6

About methyl 2-bromo-3-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate

methyl 2-bromo-3-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate (PubChem CID 103262330) has the molecular formula C12H23BrN2O2 and a molecular weight of 307.23 g/mol. Its IUPAC name is methyl 2-bromo-3-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate
PubChem CID103262330
Molecular FormulaC12H23BrN2O2
Molecular Weight307.23 g/mol
Exact Mass306.09
IUPAC Namemethyl 2-bromo-3-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate
SMILESCOC(=O)C(Br)CNCC1(N(C)C)CCCC1
InChIInChI=1S/C12H23BrN2O2/c1-15(2)12(6-4-5-7-12)9-14-8-10(13)11(16)17-3/h10,14H,4-9H2,1-3H3
InChIKeyUDTAFLZTIKFRHK-UHFFFAOYSA-N
XLogP1.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
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-[(1-hydroxycyclohexyl)methylamino]propanoate
CID 103253658
methyl 2-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate
CID 83107449
2-amino-3-[[1-(dimethylamino)cyclobutyl]methylamino]propanamide
CID 103268958
methyl 2-[[1-(dimethylamino)cyclobutyl]methylamino]butanoate
CID 105415620
N-[[1-(dimethylamino)cyclobutyl]methyl]-2-methoxypropanamide
CID 105420622
(2S)-3-[[1-(dimethylamino)cyclopentyl]methylamino]propane-1,2-diol
CID 83120398
ethyl 2-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate
CID 83121065
1-amino-N-[[1-(dimethylamino)cyclopentyl]methyl]cyclobutane-1-carboxamide
CID 83111018
N-carbamoyl-2-[[1-(dimethylamino)cyclopentyl]methylamino]acetamide
CID 78915468
methyl 4-[[1-(dimethylamino)cyclopentyl]methylamino]butanoate
CID 83121631
N'-[[1-(dimethylamino)cyclobutyl]methyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442883
1-(aminomethyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]cyclohexane-1-carboxamide
CID 105415997

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate (CID 103262330) is methyl 2-bromo-3-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate is COC(=O)C(Br)CNCC1(N(C)C)CCCC1.
What is the InChIKey of methyl 2-bromo-3-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate?
The InChIKey is UDTAFLZTIKFRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN2O2/c1-15(2)12(6-4-5-7-12)9-14-8-10(13)11(16)17-3/h10,14H,4-9H2,1-3H3.
What are the key properties of methyl 2-bromo-3-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate?
methyl 2-bromo-3-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate has a molecular weight of 307.23 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[[1-(dimethylamino)cyclopentyl]methylamino]propanoate is sourced from PubChem (CID 103262330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).