tert-butyl 4-(5-bromo-7-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate

C20H27BrClNO4 — CID 164871474

IUPACtert-butyl 4-(5-bromo-7-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C2CCOc3cc(Cl)cc(Br)c32)CC1(C)CO
InChIInChI=1S/C20H27BrClNO4/c1-19(2,3)27-18(25)23-10-12(9-20(23,4)11-24)14-5-6-26-16-8-13(22)7-15(21)17(14)16/h7-8,12,14,24H,5-6,9-11H2,1-4H3
InChIKeySCJDHMFNWDMYQH-UHFFFAOYSA-N
MW460.80 g/mol
LogP4.98
Rot. Bonds2

About tert-butyl 4-(5-bromo-7-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate

tert-butyl 4-(5-bromo-7-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 164871474) has the molecular formula C20H27BrClNO4 and a molecular weight of 460.80 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-7-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-7-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
PubChem CID164871474
Molecular FormulaC20H27BrClNO4
Molecular Weight460.80 g/mol
Exact Mass459.08
IUPAC Nametert-butyl 4-(5-bromo-7-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C2CCOc3cc(Cl)cc(Br)c32)CC1(C)CO
InChIInChI=1S/C20H27BrClNO4/c1-19(2,3)27-18(25)23-10-12(9-20(23,4)11-24)14-5-6-26-16-8-13(22)7-15(21)17(14)16/h7-8,12,14,24H,5-6,9-11H2,1-4H3
InChIKeySCJDHMFNWDMYQH-UHFFFAOYSA-N
XLogP4.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.80
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(5-bromo-7-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,4S)-4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 125424082
tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 126838253
tert-butyl (2S,4R)-2-(hydroxymethyl)-2,4-dimethylpyrrolidine-1-carboxylate
CID 175637282
tert-butyl (2S,4S)-4-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-methyl-2-[[(2S)-oxan-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 170428814
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate
CID 125448936
tert-butyl 4-[(4S)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]piperazine-1-carboxylate
CID 170429029
tert-butyl (3aR,10bS)-9-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
CID 91472169
tert-butyl 7-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)-5-azaspiro[3.4]octane-5-carboxylate
CID 164871284
tert-butyl 4,4-difluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 118992770
tert-butyl 4-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine-1-carboxylate
CID 70922687
tert-butyl (5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 171934913
tert-butyl N-[(3R)-1-[(4R)-7-bromo-5-chloro-3,4-dihydro-2H-chromen-4-yl]pyrrolidin-3-yl]carbamate
CID 164871823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-7-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-7-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate (CID 164871474) is tert-butyl 4-(5-bromo-7-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-7-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-7-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C2CCOc3cc(Cl)cc(Br)c32)CC1(C)CO.
What is the InChIKey of tert-butyl 4-(5-bromo-7-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is SCJDHMFNWDMYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrClNO4/c1-19(2,3)27-18(25)23-10-12(9-20(23,4)11-24)14-5-6-26-16-8-13(22)7-15(21)17(14)16/h7-8,12,14,24H,5-6,9-11H2,1-4H3.
What are the key properties of tert-butyl 4-(5-bromo-7-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate?
tert-butyl 4-(5-bromo-7-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 460.80 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-7-chloro-3,4-dihydro-2H-chromen-4-yl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 164871474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).