tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate

C16H20BrNO3 — CID 124566348

IUPACtert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C16H20BrNO3/c1-16(2,3)21-15(20)18-9-8-12(10-18)14(19)11-4-6-13(17)7-5-11/h4-7,12H,8-10H2,1-3H3/t12-/m1/s1
InChIKeyCDFYNOOXQDBKKV-GFCCVEGCSA-N
MW354.24 g/mol
LogP3.89
Rot. Bonds2

About tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate (PubChem CID 124566348) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
PubChem CID124566348
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Nametert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C16H20BrNO3/c1-16(2,3)21-15(20)18-9-8-12(10-18)14(19)11-4-6-13(17)7-5-11/h4-7,12H,8-10H2,1-3H3/t12-/m1/s1
InChIKeyCDFYNOOXQDBKKV-GFCCVEGCSA-N
XLogP3.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl 4-(3-bromobenzoyl)piperidine-1-carboxylate
CID 171314862
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404
tert-butyl 4-(4-propan-2-yloxybenzoyl)piperidine-1-carboxylate
CID 154538792
tert-butyl 3-(naphthalene-2-carbonyl)piperidine-1-carboxylate
CID 174881226
tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate
CID 107091958
tert-butyl 3-(5-methoxypyridine-3-carbonyl)pyrrolidine-1-carboxylate
CID 107092066
(4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone
CID 68951075
tert-butyl 3-(2-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
CID 107091980
tert-butyl 3-(1-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
CID 107092126

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate (CID 124566348) is tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](C(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is CDFYNOOXQDBKKV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-16(2,3)21-15(20)18-9-8-12(10-18)14(19)11-4-6-13(17)7-5-11/h4-7,12H,8-10H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 354.24 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 124566348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).