tert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate

C24H27Cl2N3O3 — CID 142581997

IUPACtert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(/C=C/c3c(-c4c(Cl)cncc4Cl)noc3C3CC3)C2)C1
InChIInChI=1S/C24H27Cl2N3O3/c1-23(2,3)31-22(30)29-12-24(13-29)8-14(9-24)4-7-16-20(28-32-21(16)15-5-6-15)19-17(25)10-27-11-18(19)26/h4,7,10-11,14-15H,5-6,8-9,12-13H2,1-3H3/b7-4+
InChIKeyKJFOWEDQEBYRHZ-QPJJXVBHSA-N
MW476.40 g/mol
LogP6.58
Rot. Bonds4

About tert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 142581997) has the molecular formula C24H27Cl2N3O3 and a molecular weight of 476.40 g/mol. Its IUPAC name is tert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID142581997
Molecular FormulaC24H27Cl2N3O3
Molecular Weight476.40 g/mol
Exact Mass475.14
IUPAC Nametert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(/C=C/c3c(-c4c(Cl)cncc4Cl)noc3C3CC3)C2)C1
InChIInChI=1S/C24H27Cl2N3O3/c1-23(2,3)31-22(30)29-12-24(13-29)8-14(9-24)4-7-16-20(28-32-21(16)15-5-6-15)19-17(25)10-27-11-18(19)26/h4,7,10-11,14-15H,5-6,8-9,12-13H2,1-3H3/b7-4+
InChIKeyKJFOWEDQEBYRHZ-QPJJXVBHSA-N
XLogP6.58
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[6-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptan-2-yl]benzoic acid
CID 152707546
5-cyclopropyl-4-[(E)-2-[6-[(2-cyclopropylpyrazol-3-yl)oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazole
CID 175945168
tert-butyl 4-[1-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]prop-1-en-2-yl]piperidine-1-carboxylate
CID 175049934
5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[(E)-2-[6-[[4-(4-methylpiperazin-1-yl)quinolin-6-yl]oxymethyl]spiro[3.3]heptan-2-yl]ethenyl]-1,2-oxazole
CID 175945197
6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoxaline-2-carboxylic acid
CID 155090940
6-[(E)-2-[5-cyclopropyl-3-[2-(trifluoromethyl)-3-pyridinyl]-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 155092985
6-[3-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
CID 155090889
(E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-enoic acid;ethene
CID 142582133
tert-butyl 3-[2-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazol-5-yl]-5-methoxybenzoate
CID 142582225
4-[[4-[2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-1-bicyclo[2.2.2]octanyl]methoxy]-3-methoxybenzoic acid
CID 170170892
2-[4-[(E)-2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyrimidine-5-carboxylic acid
CID 142582176
(E)-7-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]hept-6-en-1-ol
CID 138602564

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 142581997) is tert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(/C=C/c3c(-c4c(Cl)cncc4Cl)noc3C3CC3)C2)C1.
What is the InChIKey of tert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is KJFOWEDQEBYRHZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H27Cl2N3O3/c1-23(2,3)31-22(30)29-12-24(13-29)8-14(9-24)4-7-16-20(28-32-21(16)15-5-6-15)19-17(25)10-27-11-18(19)26/h4,7,10-11,14-15H,5-6,8-9,12-13H2,1-3H3/b7-4+.
What are the key properties of tert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 476.40 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 142581997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).