tert-butyl 2-(3-bromopropylamino)acetate

C9H18BrNO2 — CID 87746649

IUPACtert-butyl 2-(3-bromopropylamino)acetate
SMILESCC(C)(C)OC(=O)CNCCCBr
InChIInChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)7-11-6-4-5-10/h11H,4-7H2,1-3H3
InChIKeyPLJZHVOTEQSAEW-UHFFFAOYSA-N
MW252.15 g/mol
LogP1.70
Rot. Bonds5

About tert-butyl 2-(3-bromopropylamino)acetate

tert-butyl 2-(3-bromopropylamino)acetate (PubChem CID 87746649) has the molecular formula C9H18BrNO2 and a molecular weight of 252.15 g/mol. Its IUPAC name is tert-butyl 2-(3-bromopropylamino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromopropylamino)acetate
PubChem CID87746649
Molecular FormulaC9H18BrNO2
Molecular Weight252.15 g/mol
Exact Mass251.05
IUPAC Nametert-butyl 2-(3-bromopropylamino)acetate
SMILESCC(C)(C)OC(=O)CNCCCBr
InChIInChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)7-11-6-4-5-10/h11H,4-7H2,1-3H3
InChIKeyPLJZHVOTEQSAEW-UHFFFAOYSA-N
XLogP1.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(3-bromopropylamino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54383502
tert-butyl 2-[(4-amino-4-oxobutyl)amino]acetate
CID 60864302
tert-butyl 2-(octylamino)acetate
CID 78913453
tert-butyl 2-(4,4,4-trifluorobutylamino)acetate
CID 58330495
tert-butyl 2-(pent-4-enylamino)acetate
CID 86171439
tert-butyl 2-[2-(methylamino)ethylamino]acetate
CID 59921864
tert-butyl 2-(3-methylbutylamino)acetate
CID 15481673
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]acetate
CID 123437177
tert-butyl 4-(5-hydroxypentylamino)butanoate
CID 176899460
tert-butyl 2-(methylamino)acetate;ethane
CID 143004820
tert-butyl 4-(propylamino)butanoate
CID 22329227
tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]acetate
CID 178134904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-bromopropylamino)acetate?
The IUPAC name of tert-butyl 2-(3-bromopropylamino)acetate (CID 87746649) is tert-butyl 2-(3-bromopropylamino)acetate.
What is the SMILES notation for tert-butyl 2-(3-bromopropylamino)acetate?
The canonical SMILES for tert-butyl 2-(3-bromopropylamino)acetate is CC(C)(C)OC(=O)CNCCCBr.
What is the InChIKey of tert-butyl 2-(3-bromopropylamino)acetate?
The InChIKey is PLJZHVOTEQSAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)7-11-6-4-5-10/h11H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(3-bromopropylamino)acetate?
tert-butyl 2-(3-bromopropylamino)acetate has a molecular weight of 252.15 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromopropylamino)acetate is sourced from PubChem (CID 87746649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).