ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate

C13H20ClN3O3 — CID 156631901

IUPACethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate
SMILESCCOC(=O)C(C)(C)C(O)(Cn1cncn1)C1(Cl)CC1
InChIInChI=1S/C13H20ClN3O3/c1-4-20-10(18)11(2,3)13(19,12(14)5-6-12)7-17-9-15-8-16-17/h8-9,19H,4-7H2,1-3H3
InChIKeyDLAVTBZMGYNFGS-UHFFFAOYSA-N
MW301.77 g/mol
LogP1.37
Rot. Bonds6

About ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate

ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate (PubChem CID 156631901) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate
PubChem CID156631901
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC Nameethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate
SMILESCCOC(=O)C(C)(C)C(O)(Cn1cncn1)C1(Cl)CC1
InChIInChI=1S/C13H20ClN3O3/c1-4-20-10(18)11(2,3)13(19,12(14)5-6-12)7-17-9-15-8-16-17/h8-9,19H,4-7H2,1-3H3
InChIKeyDLAVTBZMGYNFGS-UHFFFAOYSA-N
XLogP1.37
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-2-cyclopropyl-3-(1,2,4-triazol-1-yl)propanoate
CID 63921669
(2S)-2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)hept-4-yn-2-ol
CID 124927499
ethyl 2-(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoate
CID 23324896
ethyl 5-(2,4-difluorophenyl)-4,4-difluoro-3,5-dihydroxy-2,2,3-trimethyl-6-(1,2,4-triazol-1-yl)hexanoate
CID 139793211
2-(1-chlorocyclopropyl)-1-(2,2-dichloro-1-methylcyclopropyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 71112964
2-(1-chlorocyclopropyl)-1-(1,2,4-triazol-1-yl)pent-4-yn-2-ol
CID 15022048
2-(1-chlorocyclopropyl)-3-(2,2-dichlorocyclopropyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 71112963
methyl 5-(4-chlorophenyl)-3-hydroxy-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentanoate
CID 169443911
2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 163456117
ethyl 2-oxo-5-(1,2,4-triazol-1-yl)pentanoate
CID 140993818
1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 12760574
3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 19870499

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate?
The IUPAC name of ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate (CID 156631901) is ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate.
What is the SMILES notation for ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate?
The canonical SMILES for ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate is CCOC(=O)C(C)(C)C(O)(Cn1cncn1)C1(Cl)CC1.
What is the InChIKey of ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate?
The InChIKey is DLAVTBZMGYNFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3/c1-4-20-10(18)11(2,3)13(19,12(14)5-6-12)7-17-9-15-8-16-17/h8-9,19H,4-7H2,1-3H3.
What are the key properties of ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate?
ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate has a molecular weight of 301.77 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-chlorocyclopropyl)-3-hydroxy-2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanoate is sourced from PubChem (CID 156631901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).