(4-bromobenzoyl) 6-methylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C16H14BrNO5S — CID 150253505

IUPAC(4-bromobenzoyl) 6-methylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCS(=O)(=O)c1cc2n(c1)CCC2C(=O)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO5S/c1-24(21,22)12-8-14-13(6-7-18(14)9-12)16(20)23-15(19)10-2-4-11(17)5-3-10/h2-5,8-9,13H,6-7H2,1H3
InChIKeyGABJGULFJMDZAD-UHFFFAOYSA-N
MW412.26 g/mol
LogP2.53
Rot. Bonds3

About (4-bromobenzoyl) 6-methylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

(4-bromobenzoyl) 6-methylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 150253505) has the molecular formula C16H14BrNO5S and a molecular weight of 412.26 g/mol. Its IUPAC name is (4-bromobenzoyl) 6-methylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Name(4-bromobenzoyl) 6-methylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID150253505
Molecular FormulaC16H14BrNO5S
Molecular Weight412.26 g/mol
Exact Mass410.98
IUPAC Name(4-bromobenzoyl) 6-methylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCS(=O)(=O)c1cc2n(c1)CCC2C(=O)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrNO5S/c1-24(21,22)12-8-14-13(6-7-18(14)9-12)16(20)23-15(19)10-2-4-11(17)5-3-10/h2-5,8-9,13H,6-7H2,1H3
InChIKeyGABJGULFJMDZAD-UHFFFAOYSA-N
XLogP2.53
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 12795079
(4-bromophenyl) 4-methylsulfonylbenzoate
CID 26096451
acetyl 4-bromobenzoate
CID 12637961
1-methyl-4-methylsulfonylpyrrole-2-carboxylic acid
CID 130741951
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712
(E)-4-(4-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 70223233
methyl 4-[[(3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 2234292
(4-bromophenyl)-(5-methylsulfonylindol-1-yl)methanone
CID 139760348
4-bromo-N-(1-methylsulfonylpyrrolidin-3-yl)benzamide
CID 110871266
N-[(4-bromophenyl)methyl]-N-methyl-4-methylsulfonylbenzamide
CID 9416389
1-(4-bromophenyl)sulfonylpiperidine-4-carboxylic acid
CID 737843
(4-bromocyclohexyl)-(4-bromophenyl)methanone
CID 58764697

Frequently Asked Questions

What is the IUPAC name of (4-bromobenzoyl) 6-methylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of (4-bromobenzoyl) 6-methylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 150253505) is (4-bromobenzoyl) 6-methylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for (4-bromobenzoyl) 6-methylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for (4-bromobenzoyl) 6-methylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is CS(=O)(=O)c1cc2n(c1)CCC2C(=O)OC(=O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromobenzoyl) 6-methylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is GABJGULFJMDZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO5S/c1-24(21,22)12-8-14-13(6-7-18(14)9-12)16(20)23-15(19)10-2-4-11(17)5-3-10/h2-5,8-9,13H,6-7H2,1H3.
What are the key properties of (4-bromobenzoyl) 6-methylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
(4-bromobenzoyl) 6-methylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 412.26 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromobenzoyl) 6-methylsulfonyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 150253505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).