tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-formyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate

C20H22ClFN2O4 — CID 162684258

IUPACtert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-formyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(F)c1C1=CC(=O)N2C(CC[C@H]2C=O)C1
InChIInChI=1S/C20H22ClFN2O4/c1-20(2,3)28-19(27)23-15-7-6-14(21)18(22)17(15)11-8-12-4-5-13(10-25)24(12)16(26)9-11/h6-7,9-10,12-13H,4-5,8H2,1-3H3,(H,23,27)/t12?,13-/m0/s1
InChIKeyAOCIVDJKFYDQSI-ABLWVSNPSA-N
MW408.86 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-formyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate

tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-formyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate (PubChem CID 162684258) has the molecular formula C20H22ClFN2O4 and a molecular weight of 408.86 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-formyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-formyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate
PubChem CID162684258
Molecular FormulaC20H22ClFN2O4
Molecular Weight408.86 g/mol
Exact Mass408.13
IUPAC Nametert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-formyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(F)c1C1=CC(=O)N2C(CC[C@H]2C=O)C1
InChIInChI=1S/C20H22ClFN2O4/c1-20(2,3)28-19(27)23-15-7-6-14(21)18(22)17(15)11-8-12-4-5-13(10-25)24(12)16(26)9-11/h6-7,9-10,12-13H,4-5,8H2,1-3H3,(H,23,27)/t12?,13-/m0/s1
InChIKeyAOCIVDJKFYDQSI-ABLWVSNPSA-N
XLogP4.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-(1H-imidazol-2-yl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate
CID 162684703
tert-butyl N-[[4-[2-[(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]methyl]carbamate
CID 162684328
tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
CID 117236536
[2-[2-fluoro-6-(methylamino)-3-pyridinyl]-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162684701
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-[4-(3-chloro-2-fluoroanilino)cyclohexyl]carbamate
CID 103715400
tert-butyl N-[2-chloro-5-(4-oxobutan-2-yl)phenyl]carbamate
CID 117107577
[2-(2-chloro-6-methoxycarbonyl-3-pyridinyl)-2-oxoethyl] (3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162684244
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-[4-chloro-3-(3-chloropropylcarbamoyl)-2-fluorophenyl]carbamate
CID 134418702
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-formyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-formyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate (CID 162684258) is tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-formyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-formyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-formyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)c(F)c1C1=CC(=O)N2C(CC[C@H]2C=O)C1.
What is the InChIKey of tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-formyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate?
The InChIKey is AOCIVDJKFYDQSI-ABLWVSNPSA-N. The full InChI is InChI=1S/C20H22ClFN2O4/c1-20(2,3)28-19(27)23-15-7-6-14(21)18(22)17(15)11-8-12-4-5-13(10-25)24(12)16(26)9-11/h6-7,9-10,12-13H,4-5,8H2,1-3H3,(H,23,27)/t12?,13-/m0/s1.
What are the key properties of tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-formyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate?
tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-formyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate has a molecular weight of 408.86 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-3-fluoro-2-[(3S)-3-formyl-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-7-yl]phenyl]carbamate is sourced from PubChem (CID 162684258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).