tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol

C27H37F6N3O7 — CID 159724250

IUPACtert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol
SMILESCC(C)(C)OC(=O)N1C=CC(=O)C1.CC(C)(C)OC(=O)n1ccc(OCC2(C(F)(F)F)CC2)n1.OCC1(C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O3.C9H13NO3.C5H7F3O/c1-11(2,3)21-10(19)18-7-4-9(17-18)20-8-12(5-6-12)13(14,15)16;1-9(2,3)13-8(12)10-5-4-7(11)6-10;6-5(7,8)4(3-9)1-2-4/h4,7H,5-6,8H2,1-3H3;4-5H,6H2,1-3H3;9H,1-3H2
InChIKeyNAKVYOFBNMIHKD-UHFFFAOYSA-N
MW629.60 g/mol
LogP6.03
Rot. Bonds4

About tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol

tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol (PubChem CID 159724250) has the molecular formula C27H37F6N3O7 and a molecular weight of 629.60 g/mol. Its IUPAC name is tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol.

Molecular Properties

Compound Nametert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol
PubChem CID159724250
Molecular FormulaC27H37F6N3O7
Molecular Weight629.60 g/mol
Exact Mass629.25
IUPAC Nametert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol
SMILESCC(C)(C)OC(=O)N1C=CC(=O)C1.CC(C)(C)OC(=O)n1ccc(OCC2(C(F)(F)F)CC2)n1.OCC1(C(F)(F)F)CC1
InChIInChI=1S/C13H17F3N2O3.C9H13NO3.C5H7F3O/c1-11(2,3)21-10(19)18-7-4-9(17-18)20-8-12(5-6-12)13(14,15)16;1-9(2,3)13-8(12)10-5-4-7(11)6-10;6-5(7,8)4(3-9)1-2-4/h4,7H,5-6,8H2,1-3H3;4-5H,6H2,1-3H3;9H,1-3H2
InChIKeyNAKVYOFBNMIHKD-UHFFFAOYSA-N
XLogP6.03
TPSA120.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.60
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 3-[(1-ethylcyclopropyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-ethylcyclopropyl)methanol
CID 159351166
tert-butyl 3-[(1-methylcyclobutyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-methylcyclobutyl)methanol
CID 160604510
tert-butyl 3-[2-(1-methylcyclopropyl)ethoxy]pyrazole-1-carboxylate
CID 134393462
tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate
CID 134587384
CID 153335568
CID 153335568
tert-butyl 3-[[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methoxy]pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;[dimethyl-[1-(trifluoromethyl)cyclopropyl]silyl]methanol
CID 159107032
tert-butyl 3-(3,3-dicyclopropylpropoxy)pyrazole-1-carboxylate;ethane
CID 142372510
tert-butyl 3-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazole-1-carboxylate
CID 134398545
tert-butyl 3-[(1R,2R)-2-methylcyclopropyl]oxypyrazole-1-carboxylate
CID 134393511
tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate
CID 162737357
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid
CID 121435190
tert-butyl 3-(3,3-dimethylbutoxy)pyrazole-1-carboxylate;tert-butyl 5-oxo-1H-pyrazole-2-carboxylate;3,3-dimethylbutan-1-ol
CID 167690691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol?
The IUPAC name of tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol (CID 159724250) is tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol.
What is the SMILES notation for tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol?
The canonical SMILES for tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol is CC(C)(C)OC(=O)N1C=CC(=O)C1.CC(C)(C)OC(=O)n1ccc(OCC2(C(F)(F)F)CC2)n1.OCC1(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol?
The InChIKey is NAKVYOFBNMIHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3.C9H13NO3.C5H7F3O/c1-11(2,3)21-10(19)18-7-4-9(17-18)20-8-12(5-6-12)13(14,15)16;1-9(2,3)13-8(12)10-5-4-7(11)6-10;6-5(7,8)4(3-9)1-2-4/h4,7H,5-6,8H2,1-3H3;4-5H,6H2,1-3H3;9H,1-3H2.
What are the key properties of tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol?
tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol has a molecular weight of 629.60 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol is sourced from PubChem (CID 159724250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).