tert-butyl 2-[(4-bromo-2-ethoxycarbonyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]pyrrolidine-1-carboxylate

C22H30BrNO5 — CID 175351488

IUPACtert-butyl 2-[(4-bromo-2-ethoxycarbonyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C1Cc2ccc(C(O)C3CCCN3C(=O)OC(C)(C)C)c(Br)c2C1
InChIInChI=1S/C22H30BrNO5/c1-5-28-20(26)14-11-13-8-9-15(18(23)16(13)12-14)19(25)17-7-6-10-24(17)21(27)29-22(2,3)4/h8-9,14,17,19,25H,5-7,10-12H2,1-4H3
InChIKeyGWHNJAWPMQNFIR-UHFFFAOYSA-N
MW468.39 g/mol
LogP4.16
Rot. Bonds4

About tert-butyl 2-[(4-bromo-2-ethoxycarbonyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(4-bromo-2-ethoxycarbonyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]pyrrolidine-1-carboxylate (PubChem CID 175351488) has the molecular formula C22H30BrNO5 and a molecular weight of 468.39 g/mol. Its IUPAC name is tert-butyl 2-[(4-bromo-2-ethoxycarbonyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-bromo-2-ethoxycarbonyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]pyrrolidine-1-carboxylate
PubChem CID175351488
Molecular FormulaC22H30BrNO5
Molecular Weight468.39 g/mol
Exact Mass467.13
IUPAC Nametert-butyl 2-[(4-bromo-2-ethoxycarbonyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C1Cc2ccc(C(O)C3CCCN3C(=O)OC(C)(C)C)c(Br)c2C1
InChIInChI=1S/C22H30BrNO5/c1-5-28-20(26)14-11-13-8-9-15(18(23)16(13)12-14)19(25)17-7-6-10-24(17)21(27)29-22(2,3)4/h8-9,14,17,19,25H,5-7,10-12H2,1-4H3
InChIKeyGWHNJAWPMQNFIR-UHFFFAOYSA-N
XLogP4.16
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 145138590
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 134373593
tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 175344091
tert-butyl (2S)-2-[[4-fluoro-2-(2-hydroxyethyl)phenyl]-hydroxymethyl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-fluoro-2-propylphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 157344043
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate;1,3-difluorobenzene
CID 142310462
tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate
CID 145006153
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxypiperidine-1,2-dicarboxylate
CID 11184884
tert-butyl 2-(2-amino-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 83487205
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
ethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate
CID 110677869

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-bromo-2-ethoxycarbonyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-bromo-2-ethoxycarbonyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]pyrrolidine-1-carboxylate (CID 175351488) is tert-butyl 2-[(4-bromo-2-ethoxycarbonyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-bromo-2-ethoxycarbonyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-bromo-2-ethoxycarbonyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]pyrrolidine-1-carboxylate is CCOC(=O)C1Cc2ccc(C(O)C3CCCN3C(=O)OC(C)(C)C)c(Br)c2C1.
What is the InChIKey of tert-butyl 2-[(4-bromo-2-ethoxycarbonyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is GWHNJAWPMQNFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BrNO5/c1-5-28-20(26)14-11-13-8-9-15(18(23)16(13)12-14)19(25)17-7-6-10-24(17)21(27)29-22(2,3)4/h8-9,14,17,19,25H,5-7,10-12H2,1-4H3.
What are the key properties of tert-butyl 2-[(4-bromo-2-ethoxycarbonyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(4-bromo-2-ethoxycarbonyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 468.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-bromo-2-ethoxycarbonyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175351488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).