CID 153335568

C17H23BN2O3 — CID 153335568

IUPAC—
SMILES[B]C1(CCOc2ccn(C(=O)OC(C)(C)C)n2)C2(CC2)C12CC2
InChIInChI=1S/C17H23BN2O3/c1-14(2,3)23-13(21)20-10-4-12(19-20)22-11-9-17(18)15(5-6-15)16(17)7-8-16/h4,10H,5-9,11H2,1-3H3
InChIKeyNYYPUIWLQGOIBD-UHFFFAOYSA-N
MW314.19 g/mol
LogP3.34
Rot. Bonds4

About CID 153335568

CID 153335568 (PubChem CID 153335568) has the molecular formula C17H23BN2O3 and a molecular weight of 314.19 g/mol.

Molecular Properties

Compound NameCID 153335568
PubChem CID153335568
Molecular FormulaC17H23BN2O3
Molecular Weight314.19 g/mol
Exact Mass314.18
IUPAC Name—
SMILES[B]C1(CCOc2ccn(C(=O)OC(C)(C)C)n2)C2(CC2)C12CC2
InChIInChI=1S/C17H23BN2O3/c1-14(2,3)23-13(21)20-10-4-12(19-20)22-11-9-17(18)15(5-6-15)16(17)7-8-16/h4,10H,5-9,11H2,1-3H3
InChIKeyNYYPUIWLQGOIBD-UHFFFAOYSA-N
XLogP3.34
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-(1-methylcyclopropyl)ethoxy]pyrazole-1-carboxylate
CID 134393462
tert-butyl 3-(3,3-dicyclopropylpropoxy)pyrazole-1-carboxylate;ethane
CID 142372510
tert-butyl 3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-1-carboxylate
CID 134587384
tert-butyl 3-[(1R,2R)-2-methylcyclopropyl]oxypyrazole-1-carboxylate
CID 134393511
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-[(1-ethylcyclopropyl)methoxy]pyrazole-1-carboxylate;tert-butyl 3-oxo-2H-pyrrole-1-carboxylate;(1-ethylcyclopropyl)methanol
CID 159351166
tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate
CID 53407742
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-oxo-2H-pyrrole-1-carboxylate;tert-butyl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate;[1-(trifluoromethyl)cyclopropyl]methanol
CID 159724250
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-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]oxypyrazole-1-carboxylate
CID 134398545
tert-butyl 3-[(4-cyano-2-fluorophenyl)methoxy]pyrazole-1-carboxylate
CID 162737357

Frequently Asked Questions

What is the IUPAC name of CID 153335568?
The IUPAC name of CID 153335568 (CID 153335568) is not available.
What is the SMILES notation for CID 153335568?
The canonical SMILES for CID 153335568 is [B]C1(CCOc2ccn(C(=O)OC(C)(C)C)n2)C2(CC2)C12CC2.
What is the InChIKey of CID 153335568?
The InChIKey is NYYPUIWLQGOIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O3/c1-14(2,3)23-13(21)20-10-4-12(19-20)22-11-9-17(18)15(5-6-15)16(17)7-8-16/h4,10H,5-9,11H2,1-3H3.
What are the key properties of CID 153335568?
CID 153335568 has a molecular weight of 314.19 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153335568 is sourced from PubChem (CID 153335568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).