methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate

C10H16BrNO3 — CID 62855013

IUPACmethyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate
SMILESCCC(Br)C(=O)N1CCCC1C(=O)OC
InChIInChI=1S/C10H16BrNO3/c1-3-7(11)9(13)12-6-4-5-8(12)10(14)15-2/h7-8H,3-6H2,1-2H3
InChIKeyBKAYEBGRVXKUTQ-UHFFFAOYSA-N
MW278.15 g/mol
LogP1.32
Rot. Bonds3

About methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate

methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate (PubChem CID 62855013) has the molecular formula C10H16BrNO3 and a molecular weight of 278.15 g/mol. Its IUPAC name is methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate
PubChem CID62855013
Molecular FormulaC10H16BrNO3
Molecular Weight278.15 g/mol
Exact Mass277.03
IUPAC Namemethyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate
SMILESCCC(Br)C(=O)N1CCCC1C(=O)OC
InChIInChI=1S/C10H16BrNO3/c1-3-7(11)9(13)12-6-4-5-8(12)10(14)15-2/h7-8H,3-6H2,1-2H3
InChIKeyBKAYEBGRVXKUTQ-UHFFFAOYSA-N
XLogP1.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-[(2S)-2-bromo-4,4,4-trichlorobutanoyl]pyrrolidine-2-carboxylate
CID 23237999
methyl 1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carboxylate
CID 18411452
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
methyl 1-(2-aminobutanoyl)piperidine-2-carboxylate
CID 60938498
1-(2-bromobutanoyl)piperidine-2-carboxamide
CID 62854478
methyl 1-(2-cyclopropylpropanoyl)pyrrolidine-2-carboxylate
CID 79507346
methyl 1-(2-methyl-3-methylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 551045
methyl (2S)-1-[(2R)-2-methyl-4-oxopentanoyl]pyrrolidine-2-carboxylate
CID 11974374
methyl 1-(2-cyanobutanoyl)piperidine-2-carboxylate
CID 113330465
methyl (2S)-1-[(2R,3S)-2,3-dihydroxy-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylate
CID 102320964
methyl (2R)-1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 79832824
methyl 1-(2-methylpentanoyl)piperidine-2-carboxylate
CID 115280159

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate (CID 62855013) is methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate is CCC(Br)C(=O)N1CCCC1C(=O)OC.
What is the InChIKey of methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is BKAYEBGRVXKUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO3/c1-3-7(11)9(13)12-6-4-5-8(12)10(14)15-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate?
methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 278.15 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-bromobutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 62855013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).