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

C29H47N3O7 — CID 160604510

IUPACtert-butyl 3-[(1-methylcyclobutyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-methylcyclobutyl)methanol
SMILESCC(C)(C)OC(=O)N1C=CC(=O)C1.CC1(CO)CCC1.CC1(COc2ccn(C(=O)OC(C)(C)C)n2)CCC1
InChIInChI=1S/C14H22N2O3.C9H13NO3.C6H12O/c1-13(2,3)19-12(17)16-9-6-11(15-16)18-10-14(4)7-5-8-14;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-6(5-7)3-2-4-6/h6,9H,5,7-8,10H2,1-4H3;4-5H,6H2,1-3H3;7H,2-5H2,1H3
InChIKeyRERXOQRTGBFJRV-UHFFFAOYSA-N
MW549.71 g/mol
LogP5.72
Rot. Bonds4

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

tert-butyl 3-[(1-methylcyclobutyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-methylcyclobutyl)methanol (PubChem CID 160604510) has the molecular formula C29H47N3O7 and a molecular weight of 549.71 g/mol. Its IUPAC name is tert-butyl 3-[(1-methylcyclobutyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-methylcyclobutyl)methanol.

Molecular Properties

Compound Nametert-butyl 3-[(1-methylcyclobutyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-methylcyclobutyl)methanol
PubChem CID160604510
Molecular FormulaC29H47N3O7
Molecular Weight549.71 g/mol
Exact Mass549.34
IUPAC Nametert-butyl 3-[(1-methylcyclobutyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-methylcyclobutyl)methanol
SMILESCC(C)(C)OC(=O)N1C=CC(=O)C1.CC1(CO)CCC1.CC1(COc2ccn(C(=O)OC(C)(C)C)n2)CCC1
InChIInChI=1S/C14H22N2O3.C9H13NO3.C6H12O/c1-13(2,3)19-12(17)16-9-6-11(15-16)18-10-14(4)7-5-8-14;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-6(5-7)3-2-4-6/h6,9H,5,7-8,10H2,1-4H3;4-5H,6H2,1-3H3;7H,2-5H2,1H3
InChIKeyRERXOQRTGBFJRV-UHFFFAOYSA-N
XLogP5.72
TPSA120.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.72
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-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol
CID 159724250
tert-butyl 3-[2-(1-methylcyclopropyl)ethoxy]pyrazole-1-carboxylate
CID 134393462
CID 153335568
CID 153335568
tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate
CID 134587384
tert-butyl 3-(3,3-dicyclopropylpropoxy)pyrazole-1-carboxylate;ethane
CID 142372510
tert-butyl 3-[(1R,2R)-2-methylcyclopropyl]oxypyrazole-1-carboxylate
CID 134393511
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
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
tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate
CID 162737357
tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate
CID 53407742

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1-methylcyclobutyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-methylcyclobutyl)methanol?
The IUPAC name of tert-butyl 3-[(1-methylcyclobutyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-methylcyclobutyl)methanol (CID 160604510) is tert-butyl 3-[(1-methylcyclobutyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-methylcyclobutyl)methanol.
What is the SMILES notation for tert-butyl 3-[(1-methylcyclobutyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-methylcyclobutyl)methanol?
The canonical SMILES for tert-butyl 3-[(1-methylcyclobutyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-methylcyclobutyl)methanol is CC(C)(C)OC(=O)N1C=CC(=O)C1.CC1(CO)CCC1.CC1(COc2ccn(C(=O)OC(C)(C)C)n2)CCC1.
What is the InChIKey of tert-butyl 3-[(1-methylcyclobutyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-methylcyclobutyl)methanol?
The InChIKey is RERXOQRTGBFJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3.C9H13NO3.C6H12O/c1-13(2,3)19-12(17)16-9-6-11(15-16)18-10-14(4)7-5-8-14;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-6(5-7)3-2-4-6/h6,9H,5,7-8,10H2,1-4H3;4-5H,6H2,1-3H3;7H,2-5H2,1H3.
What are the key properties of tert-butyl 3-[(1-methylcyclobutyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-methylcyclobutyl)methanol?
tert-butyl 3-[(1-methylcyclobutyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-methylcyclobutyl)methanol has a molecular weight of 549.71 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1-methylcyclobutyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-methylcyclobutyl)methanol is sourced from PubChem (CID 160604510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).