methyl 2-(3-bromoanilino)-2-cyclopropylbutanoate

C14H18BrNO2 — CID 64917845

IUPACmethyl 2-(3-bromoanilino)-2-cyclopropylbutanoate
SMILESCCC(Nc1cccc(Br)c1)(C(=O)OC)C1CC1
InChIInChI=1S/C14H18BrNO2/c1-3-14(10-7-8-10,13(17)18-2)16-12-6-4-5-11(15)9-12/h4-6,9-10,16H,3,7-8H2,1-2H3
InChIKeyVFBLECSKBQFJSQ-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.59
Rot. Bonds5

About methyl 2-(3-bromoanilino)-2-cyclopropylbutanoate

methyl 2-(3-bromoanilino)-2-cyclopropylbutanoate (PubChem CID 64917845) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is methyl 2-(3-bromoanilino)-2-cyclopropylbutanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromoanilino)-2-cyclopropylbutanoate
PubChem CID64917845
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Namemethyl 2-(3-bromoanilino)-2-cyclopropylbutanoate
SMILESCCC(Nc1cccc(Br)c1)(C(=O)OC)C1CC1
InChIInChI=1S/C14H18BrNO2/c1-3-14(10-7-8-10,13(17)18-2)16-12-6-4-5-11(15)9-12/h4-6,9-10,16H,3,7-8H2,1-2H3
InChIKeyVFBLECSKBQFJSQ-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromoanilino)-2-cyclopropylpropanoic acid
CID 60994138
2-N-(3-bromophenyl)-2-cyclopropylbutane-1,2-diamine
CID 65378521
methyl 2-(3-bromoanilino)-4-methoxy-2,4-dimethylpentanoate
CID 60993424
2-(3-bromoanilino)-2-cyclopropylpropanamide
CID 61006538
2-cyclopropyl-2-(4-methoxyanilino)butanoic acid
CID 64917422
methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate
CID 63918691
methyl 2-(3-bromoanilino)-2-(3-fluorophenyl)propanoate
CID 60993281
N-(3-bromophenyl)-2,2-dimethylbutanamide
CID 670009
methyl 2-cyclopropyl-2-(2-methylanilino)pentanoate
CID 114276044
methyl 2-(3-chloroanilino)-2-cyclohexylpropanoate
CID 63524098
2-(3-bromoanilino)-2-methylpropan-1-ol
CID 61048662
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromoanilino)-2-cyclopropylbutanoate?
The IUPAC name of methyl 2-(3-bromoanilino)-2-cyclopropylbutanoate (CID 64917845) is methyl 2-(3-bromoanilino)-2-cyclopropylbutanoate.
What is the SMILES notation for methyl 2-(3-bromoanilino)-2-cyclopropylbutanoate?
The canonical SMILES for methyl 2-(3-bromoanilino)-2-cyclopropylbutanoate is CCC(Nc1cccc(Br)c1)(C(=O)OC)C1CC1.
What is the InChIKey of methyl 2-(3-bromoanilino)-2-cyclopropylbutanoate?
The InChIKey is VFBLECSKBQFJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-3-14(10-7-8-10,13(17)18-2)16-12-6-4-5-11(15)9-12/h4-6,9-10,16H,3,7-8H2,1-2H3.
What are the key properties of methyl 2-(3-bromoanilino)-2-cyclopropylbutanoate?
methyl 2-(3-bromoanilino)-2-cyclopropylbutanoate has a molecular weight of 312.21 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromoanilino)-2-cyclopropylbutanoate is sourced from PubChem (CID 64917845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).