methyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate

C16H22BrNO3 — CID 53410545

IUPACmethyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate
SMILESCCC(C)c1ccc(OC2CNC(C(=O)OC)C2)c(Br)c1
InChIInChI=1S/C16H22BrNO3/c1-4-10(2)11-5-6-15(13(17)7-11)21-12-8-14(18-9-12)16(19)20-3/h5-7,10,12,14,18H,4,8-9H2,1-3H3
InChIKeyVESJZLSRSSLRNH-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.24
Rot. Bonds5

About methyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate

methyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate (PubChem CID 53410545) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is methyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate
PubChem CID53410545
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Namemethyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate
SMILESCCC(C)c1ccc(OC2CNC(C(=O)OC)C2)c(Br)c1
InChIInChI=1S/C16H22BrNO3/c1-4-10(2)11-5-6-15(13(17)7-11)21-12-8-14(18-9-12)16(19)20-3/h5-7,10,12,14,18H,4,8-9H2,1-3H3
InChIKeyVESJZLSRSSLRNH-UHFFFAOYSA-N
XLogP3.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4R)-4-[2-bromo-4-(2-methylbutan-2-yl)phenoxy]pyrrolidine-2-carboxylate
CID 98006933
methyl (2S,4S)-4-(2-butan-2-yl-4-chlorophenoxy)pyrrolidine-2-carboxylate
CID 56831409
methyl (2S,4S)-4-(4-benzyl-2-bromophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831315
methyl (2S,4S)-4-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 56831375
methyl (2S,4S)-4-(4-bromo-2-propylphenoxy)pyrrolidine-2-carboxylate
CID 56831322
methyl (2S,4S)-4-[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylate
CID 56831361
methyl (2S,4R)-4-(4-bromo-2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 24902883
methyl 4-(4-bromo-2-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 53410441
4-[2-bromo-4-[(2S)-butan-2-yl]phenoxy]piperidine
CID 86322054
4-(2-bromo-4-butan-2-ylphenoxy)piperidine
CID 56830691
3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride
CID 56830692
methyl 4-(2-methoxy-4-propylphenoxy)pyrrolidine-2-carboxylate
CID 53410403

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate (CID 53410545) is methyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate is CCC(C)c1ccc(OC2CNC(C(=O)OC)C2)c(Br)c1.
What is the InChIKey of methyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate?
The InChIKey is VESJZLSRSSLRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-4-10(2)11-5-6-15(13(17)7-11)21-12-8-14(18-9-12)16(19)20-3/h5-7,10,12,14,18H,4,8-9H2,1-3H3.
What are the key properties of methyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate?
methyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 53410545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).