tert-butyl 2-[5-[[acetyl-[6,6-dichloro-5-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]amino]methyl]-2-oxo-1,3-dioxol-4-yl]pyrrolidine-1-carboxylate

C30H29Cl4N3O7 — CID 69390160

IUPACtert-butyl 2-[5-[[acetyl-[6,6-dichloro-5-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]amino]methyl]-2-oxo-1,3-dioxol-4-yl]pyrrolidine-1-carboxylate
SMILESCC(=O)N(Cc1oc(=O)oc1C1CCCN1C(=O)OC(C)(C)C)C1C=CC=C(c2cc(-c3c(Cl)cccc3Cl)no2)C1(Cl)Cl
InChIInChI=1S/C30H29Cl4N3O7/c1-16(38)37(15-23-26(42-28(40)41-23)21-11-7-13-36(21)27(39)43-29(2,3)4)24-12-5-8-17(30(24,33)34)22-14-20(35-44-22)25-18(31)9-6-10-19(25)32/h5-6,8-10,12,14,21,24H,7,11,13,15H2,1-4H3
InChIKeyDVCVGJGWWOUOSY-UHFFFAOYSA-N
MW685.39 g/mol
LogP7.81
Rot. Bonds6

About tert-butyl 2-[5-[[acetyl-[6,6-dichloro-5-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]amino]methyl]-2-oxo-1,3-dioxol-4-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[[acetyl-[6,6-dichloro-5-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]amino]methyl]-2-oxo-1,3-dioxol-4-yl]pyrrolidine-1-carboxylate (PubChem CID 69390160) has the molecular formula C30H29Cl4N3O7 and a molecular weight of 685.39 g/mol. Its IUPAC name is tert-butyl 2-[5-[[acetyl-[6,6-dichloro-5-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]amino]methyl]-2-oxo-1,3-dioxol-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[[acetyl-[6,6-dichloro-5-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]amino]methyl]-2-oxo-1,3-dioxol-4-yl]pyrrolidine-1-carboxylate
PubChem CID69390160
Molecular FormulaC30H29Cl4N3O7
Molecular Weight685.39 g/mol
Exact Mass683.08
IUPAC Nametert-butyl 2-[5-[[acetyl-[6,6-dichloro-5-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]amino]methyl]-2-oxo-1,3-dioxol-4-yl]pyrrolidine-1-carboxylate
SMILESCC(=O)N(Cc1oc(=O)oc1C1CCCN1C(=O)OC(C)(C)C)C1C=CC=C(c2cc(-c3c(Cl)cccc3Cl)no2)C1(Cl)Cl
InChIInChI=1S/C30H29Cl4N3O7/c1-16(38)37(15-23-26(42-28(40)41-23)21-11-7-13-36(21)27(39)43-29(2,3)4)24-12-5-8-17(30(24,33)34)22-14-20(35-44-22)25-18(31)9-6-10-19(25)32/h5-6,8-10,12,14,21,24H,7,11,13,15H2,1-4H3
InChIKeyDVCVGJGWWOUOSY-UHFFFAOYSA-N
XLogP7.81
TPSA119.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.39
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[5-[[acetyl-[6,6-dichloro-5-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]amino]methyl]-2-oxo-1,3-dioxol-4-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[3-(3-chloro-2-methylphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 138691241
tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
CID 76800293
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 2-[[(2,6-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248919
tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 3848785
tert-butyl (2S)-2-[[3-(3-chlorophenyl)-1,2-oxazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 140885149
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl 2-[[(2,3-dichlorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107248989
tert-butyl 2-[3-(3-fluoro-2-methoxyphenyl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 138691235
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
CID 82279498
tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate
CID 143322624

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[[acetyl-[6,6-dichloro-5-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]amino]methyl]-2-oxo-1,3-dioxol-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[[acetyl-[6,6-dichloro-5-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]amino]methyl]-2-oxo-1,3-dioxol-4-yl]pyrrolidine-1-carboxylate (CID 69390160) is tert-butyl 2-[5-[[acetyl-[6,6-dichloro-5-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]amino]methyl]-2-oxo-1,3-dioxol-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[[acetyl-[6,6-dichloro-5-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]amino]methyl]-2-oxo-1,3-dioxol-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[[acetyl-[6,6-dichloro-5-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]amino]methyl]-2-oxo-1,3-dioxol-4-yl]pyrrolidine-1-carboxylate is CC(=O)N(Cc1oc(=O)oc1C1CCCN1C(=O)OC(C)(C)C)C1C=CC=C(c2cc(-c3c(Cl)cccc3Cl)no2)C1(Cl)Cl.
What is the InChIKey of tert-butyl 2-[5-[[acetyl-[6,6-dichloro-5-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]amino]methyl]-2-oxo-1,3-dioxol-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is DVCVGJGWWOUOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl4N3O7/c1-16(38)37(15-23-26(42-28(40)41-23)21-11-7-13-36(21)27(39)43-29(2,3)4)24-12-5-8-17(30(24,33)34)22-14-20(35-44-22)25-18(31)9-6-10-19(25)32/h5-6,8-10,12,14,21,24H,7,11,13,15H2,1-4H3.
What are the key properties of tert-butyl 2-[5-[[acetyl-[6,6-dichloro-5-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]amino]methyl]-2-oxo-1,3-dioxol-4-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-[[acetyl-[6,6-dichloro-5-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]amino]methyl]-2-oxo-1,3-dioxol-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 685.39 g/mol, XLogP of 7.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[[acetyl-[6,6-dichloro-5-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]cyclohexa-2,4-dien-1-yl]amino]methyl]-2-oxo-1,3-dioxol-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 69390160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).