methyl (2S)-1-(4-bromobenzoyl)pyrrolidine-2-carboxylate

C13H14BrNO3 — CID 22212234

IUPACmethyl (2S)-1-(4-bromobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO3/c1-18-13(17)11-3-2-8-15(11)12(16)9-4-6-10(14)7-5-9/h4-7,11H,2-3,8H2,1H3/t11-/m0/s1
InChIKeyHNEKOXRDLTYVBE-NSHDSACASA-N
MW312.16 g/mol
LogP2.23
Rot. Bonds2

About methyl (2S)-1-(4-bromobenzoyl)pyrrolidine-2-carboxylate

methyl (2S)-1-(4-bromobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 22212234) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is methyl (2S)-1-(4-bromobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(4-bromobenzoyl)pyrrolidine-2-carboxylate
PubChem CID22212234
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Namemethyl (2S)-1-(4-bromobenzoyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO3/c1-18-13(17)11-3-2-8-15(11)12(16)9-4-6-10(14)7-5-9/h4-7,11H,2-3,8H2,1H3/t11-/m0/s1
InChIKeyHNEKOXRDLTYVBE-NSHDSACASA-N
XLogP2.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(4-bromobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(4-bromobenzoyl)pyrrolidine-2-carboxylate (CID 22212234) is methyl (2S)-1-(4-bromobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(4-bromobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(4-bromobenzoyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl (2S)-1-(4-bromobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is HNEKOXRDLTYVBE-NSHDSACASA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-18-13(17)11-3-2-8-15(11)12(16)9-4-6-10(14)7-5-9/h4-7,11H,2-3,8H2,1H3/t11-/m0/s1.
What are the key properties of methyl (2S)-1-(4-bromobenzoyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(4-bromobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 312.16 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(4-bromobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 22212234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).