[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C14H18Cl2N2O4 — CID 31011870

IUPAC[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)on1
InChIInChI=1S/C14H18Cl2N2O4/c1-12(2,3)8-5-10(22-18-8)17-9(19)6-21-11(20)13(4)7-14(13,15)16/h5H,6-7H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyZGRQLHGUVVSCMV-ZDUSSCGKSA-N
MW349.21 g/mol
LogP3.04
Rot. Bonds4

About [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 31011870) has the molecular formula C14H18Cl2N2O4 and a molecular weight of 349.21 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID31011870
Molecular FormulaC14H18Cl2N2O4
Molecular Weight349.21 g/mol
Exact Mass348.06
IUPAC Name[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCC(C)(C)c1cc(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)on1
InChIInChI=1S/C14H18Cl2N2O4/c1-12(2,3)8-5-10(22-18-8)17-9(19)6-21-11(20)13(4)7-14(13,15)16/h5H,6-7H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyZGRQLHGUVVSCMV-ZDUSSCGKSA-N
XLogP3.04
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 31011870) is [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is CC(C)(C)c1cc(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)on1.
What is the InChIKey of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is ZGRQLHGUVVSCMV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H18Cl2N2O4/c1-12(2,3)8-5-10(22-18-8)17-9(19)6-21-11(20)13(4)7-14(13,15)16/h5H,6-7H2,1-4H3,(H,17,19)/t13-/m0/s1.
What are the key properties of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 349.21 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 31011870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).