tert-butyl (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-oxoethyl)piperazine-1-carboxylate

C34H36FN3O4 — CID 86670666

IUPACtert-butyl (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-oxoethyl)piperazine-1-carboxylate
SMILESCc1c(F)cccc1Cc1c(-c2ccccc2)c2ccccn2c1C(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](CC=O)C1
InChIInChI=1S/C34H36FN3O4/c1-23-25(13-10-14-28(23)35)21-27-30(24-11-6-5-7-12-24)29-15-8-9-17-38(29)31(27)32(40)36-18-19-37(26(22-36)16-20-39)33(41)42-34(2,3)4/h5-15,17,20,26H,16,18-19,21-22H2,1-4H3/t26-/m0/s1
InChIKeyFTTIPHLBGSGSLA-SANMLTNESA-N
MW569.68 g/mol
LogP6.30
Rot. Bonds6

About tert-butyl (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-oxoethyl)piperazine-1-carboxylate

tert-butyl (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-oxoethyl)piperazine-1-carboxylate (PubChem CID 86670666) has the molecular formula C34H36FN3O4 and a molecular weight of 569.68 g/mol. Its IUPAC name is tert-butyl (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-oxoethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-oxoethyl)piperazine-1-carboxylate
PubChem CID86670666
Molecular FormulaC34H36FN3O4
Molecular Weight569.68 g/mol
Exact Mass569.27
IUPAC Nametert-butyl (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-oxoethyl)piperazine-1-carboxylate
SMILESCc1c(F)cccc1Cc1c(-c2ccccc2)c2ccccn2c1C(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](CC=O)C1
InChIInChI=1S/C34H36FN3O4/c1-23-25(13-10-14-28(23)35)21-27-30(24-11-6-5-7-12-24)29-15-8-9-17-38(29)31(27)32(40)36-18-19-37(26(22-36)16-20-39)33(41)42-34(2,3)4/h5-15,17,20,26H,16,18-19,21-22H2,1-4H3/t26-/m0/s1
InChIKeyFTTIPHLBGSGSLA-SANMLTNESA-N
XLogP6.30
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.68
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylic acid
CID 67772744
methyl 2-[(3-fluoro-2-methylphenyl)methyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1-phenylindolizine-7-carboxylate
CID 70663970
4-O-benzyl 1-O-tert-butyl 2-(difluoromethoxymethyl)piperazine-1,4-dicarboxylate
CID 166644193
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
tert-butyl (2S)-4-(naphthalene-1-carbonyl)-2-(2-tritylsulfanylethyl)piperazine-1-carboxylate
CID 12966830
tert-butyl (2R)-2-[[(2-fluorophenyl)methylsulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 97172828
tert-butyl (3R)-4-[(2-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177218
tert-butyl (2R)-4-(2-hydroxy-6-phenylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 153331979
tert-butyl 2-[[(2-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71631754
tert-butyl N-[(1,4-dibenzoylpiperazin-2-yl)methyl]carbamate
CID 140891865
tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 69035917
tert-butyl 2-(2-oxoethyl)piperazine-1-carboxylate
CID 156743978

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-oxoethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-oxoethyl)piperazine-1-carboxylate (CID 86670666) is tert-butyl (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-oxoethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-oxoethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-oxoethyl)piperazine-1-carboxylate is Cc1c(F)cccc1Cc1c(-c2ccccc2)c2ccccn2c1C(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](CC=O)C1.
What is the InChIKey of tert-butyl (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-oxoethyl)piperazine-1-carboxylate?
The InChIKey is FTTIPHLBGSGSLA-SANMLTNESA-N. The full InChI is InChI=1S/C34H36FN3O4/c1-23-25(13-10-14-28(23)35)21-27-30(24-11-6-5-7-12-24)29-15-8-9-17-38(29)31(27)32(40)36-18-19-37(26(22-36)16-20-39)33(41)42-34(2,3)4/h5-15,17,20,26H,16,18-19,21-22H2,1-4H3/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-oxoethyl)piperazine-1-carboxylate?
tert-butyl (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-oxoethyl)piperazine-1-carboxylate has a molecular weight of 569.68 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[2-[(3-fluoro-2-methylphenyl)methyl]-1-phenylindolizine-3-carbonyl]-2-(2-oxoethyl)piperazine-1-carboxylate is sourced from PubChem (CID 86670666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).