methyl 4-amino-4-bromobutanoate

C5H10BrNO2 — CID 175158187

IUPACmethyl 4-amino-4-bromobutanoate
SMILESCOC(=O)CCC(N)Br
InChIInChI=1S/C5H10BrNO2/c1-9-5(8)3-2-4(6)7/h4H,2-3,7H2,1H3
InChIKeyRLHCLDBGPNQTGP-UHFFFAOYSA-N
MW196.04 g/mol
LogP0.62
Rot. Bonds3

About methyl 4-amino-4-bromobutanoate

methyl 4-amino-4-bromobutanoate (PubChem CID 175158187) has the molecular formula C5H10BrNO2 and a molecular weight of 196.04 g/mol. Its IUPAC name is methyl 4-amino-4-bromobutanoate.

Molecular Properties

Compound Namemethyl 4-amino-4-bromobutanoate
PubChem CID175158187
Molecular FormulaC5H10BrNO2
Molecular Weight196.04 g/mol
Exact Mass194.99
IUPAC Namemethyl 4-amino-4-bromobutanoate
SMILESCOC(=O)CCC(N)Br
InChIInChI=1S/C5H10BrNO2/c1-9-5(8)3-2-4(6)7/h4H,2-3,7H2,1H3
InChIKeyRLHCLDBGPNQTGP-UHFFFAOYSA-N
XLogP0.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.04
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
methyl (4S)-4-aminohexanoate
CID 130019319
methyl (4S)-4-amino-5-oxohexanoate
CID 91096561
[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
CID 6994978
(1-amino-4-methoxy-4-oxobutyl)boronic acid
CID 18509192
(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267
dimethyl 4-methylheptanedioate
CID 521222
methyl 4-amino-5,5-difluoropentanoate;hydrochloride
CID 105455860
methyl (4R)-4-aminohex-5-ynoate
CID 88718815
methyl 4-amino-6-methylheptanoate;hydrochloride
CID 87306139
methyl (4R)-4-amino-4-cyclopropylbutanoate
CID 169118998
trimethyl 3-methoxypentane-1,1,5-tricarboxylate
CID 57083652

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-4-bromobutanoate?
The IUPAC name of methyl 4-amino-4-bromobutanoate (CID 175158187) is methyl 4-amino-4-bromobutanoate.
What is the SMILES notation for methyl 4-amino-4-bromobutanoate?
The canonical SMILES for methyl 4-amino-4-bromobutanoate is COC(=O)CCC(N)Br.
What is the InChIKey of methyl 4-amino-4-bromobutanoate?
The InChIKey is RLHCLDBGPNQTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrNO2/c1-9-5(8)3-2-4(6)7/h4H,2-3,7H2,1H3.
What are the key properties of methyl 4-amino-4-bromobutanoate?
methyl 4-amino-4-bromobutanoate has a molecular weight of 196.04 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-4-bromobutanoate is sourced from PubChem (CID 175158187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).