tert-butyl 4-(2-chloroacetyl)-1-cyclopropyl-3-propan-2-yl-2,3-dihydroquinoxaline-6-carboxylate

C21H29ClN2O3 — CID 143018801

IUPACtert-butyl 4-(2-chloroacetyl)-1-cyclopropyl-3-propan-2-yl-2,3-dihydroquinoxaline-6-carboxylate
SMILESCC(C)C1CN(C2CC2)c2ccc(C(=O)OC(C)(C)C)cc2N1C(=O)CCl
InChIInChI=1S/C21H29ClN2O3/c1-13(2)18-12-23(15-7-8-15)16-9-6-14(20(26)27-21(3,4)5)10-17(16)24(18)19(25)11-22/h6,9-10,13,15,18H,7-8,11-12H2,1-5H3
InChIKeyPEHARGRCFYIILE-UHFFFAOYSA-N
MW392.93 g/mol
LogP4.22
Rot. Bonds4

About tert-butyl 4-(2-chloroacetyl)-1-cyclopropyl-3-propan-2-yl-2,3-dihydroquinoxaline-6-carboxylate

tert-butyl 4-(2-chloroacetyl)-1-cyclopropyl-3-propan-2-yl-2,3-dihydroquinoxaline-6-carboxylate (PubChem CID 143018801) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is tert-butyl 4-(2-chloroacetyl)-1-cyclopropyl-3-propan-2-yl-2,3-dihydroquinoxaline-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chloroacetyl)-1-cyclopropyl-3-propan-2-yl-2,3-dihydroquinoxaline-6-carboxylate
PubChem CID143018801
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Nametert-butyl 4-(2-chloroacetyl)-1-cyclopropyl-3-propan-2-yl-2,3-dihydroquinoxaline-6-carboxylate
SMILESCC(C)C1CN(C2CC2)c2ccc(C(=O)OC(C)(C)C)cc2N1C(=O)CCl
InChIInChI=1S/C21H29ClN2O3/c1-13(2)18-12-23(15-7-8-15)16-9-6-14(20(26)27-21(3,4)5)10-17(16)24(18)19(25)11-22/h6,9-10,13,15,18H,7-8,11-12H2,1-5H3
InChIKeyPEHARGRCFYIILE-UHFFFAOYSA-N
XLogP4.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloroacetyl)-1-cyclopropyl-3-propan-2-yl-2,3-dihydroquinoxaline-6-carboxylate?
The IUPAC name of tert-butyl 4-(2-chloroacetyl)-1-cyclopropyl-3-propan-2-yl-2,3-dihydroquinoxaline-6-carboxylate (CID 143018801) is tert-butyl 4-(2-chloroacetyl)-1-cyclopropyl-3-propan-2-yl-2,3-dihydroquinoxaline-6-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chloroacetyl)-1-cyclopropyl-3-propan-2-yl-2,3-dihydroquinoxaline-6-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chloroacetyl)-1-cyclopropyl-3-propan-2-yl-2,3-dihydroquinoxaline-6-carboxylate is CC(C)C1CN(C2CC2)c2ccc(C(=O)OC(C)(C)C)cc2N1C(=O)CCl.
What is the InChIKey of tert-butyl 4-(2-chloroacetyl)-1-cyclopropyl-3-propan-2-yl-2,3-dihydroquinoxaline-6-carboxylate?
The InChIKey is PEHARGRCFYIILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O3/c1-13(2)18-12-23(15-7-8-15)16-9-6-14(20(26)27-21(3,4)5)10-17(16)24(18)19(25)11-22/h6,9-10,13,15,18H,7-8,11-12H2,1-5H3.
What are the key properties of tert-butyl 4-(2-chloroacetyl)-1-cyclopropyl-3-propan-2-yl-2,3-dihydroquinoxaline-6-carboxylate?
tert-butyl 4-(2-chloroacetyl)-1-cyclopropyl-3-propan-2-yl-2,3-dihydroquinoxaline-6-carboxylate has a molecular weight of 392.93 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloroacetyl)-1-cyclopropyl-3-propan-2-yl-2,3-dihydroquinoxaline-6-carboxylate is sourced from PubChem (CID 143018801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).