methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate

C15H18BrNO2 — CID 164560750

IUPACmethyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN(C2CCc3cc(Br)ccc32)C1
InChIInChI=1S/C15H18BrNO2/c1-19-15(18)11-6-7-17(9-11)14-5-2-10-8-12(16)3-4-13(10)14/h3-4,8,11,14H,2,5-7,9H2,1H3/t11-,14?/m0/s1
InChIKeyLMWSFGSRTWYVRT-ZSOXZCCMSA-N
MW324.22 g/mol
LogP2.93
Rot. Bonds2

About methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate

methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate (PubChem CID 164560750) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate
PubChem CID164560750
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Namemethyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN(C2CCc3cc(Br)ccc32)C1
InChIInChI=1S/C15H18BrNO2/c1-19-15(18)11-6-7-17(9-11)14-5-2-10-8-12(16)3-4-13(10)14/h3-4,8,11,14H,2,5-7,9H2,1H3/t11-,14?/m0/s1
InChIKeyLMWSFGSRTWYVRT-ZSOXZCCMSA-N
XLogP2.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate
CID 164560724
methyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
CID 164560608
methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
CID 164560717
1-[1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidin-3-yl]ethanamine
CID 113360675
[4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate
CID 141293809
methyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
CID 175755589
methyl 1-[5-[1-(3-fluorophenyl)ethyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
CID 175582643
(7R,8aS)-2-[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
CID 171524899
methyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
CID 166534787
2-[4-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propane-1,3-diol
CID 171524846
methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate
CID 83981693
methyl 1-(5-bromo-2,3-dihydro-1H-indene-2-carbonyl)piperidine-4-carboxylate
CID 112531676

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate (CID 164560750) is methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CCN(C2CCc3cc(Br)ccc32)C1.
What is the InChIKey of methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate?
The InChIKey is LMWSFGSRTWYVRT-ZSOXZCCMSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-19-15(18)11-6-7-17(9-11)14-5-2-10-8-12(16)3-4-13(10)14/h3-4,8,11,14H,2,5-7,9H2,1H3/t11-,14?/m0/s1.
What are the key properties of methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate?
methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate has a molecular weight of 324.22 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 164560750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).