CID 178002085

C15H21BFN3O2 — CID 178002085

IUPAC—
SMILES[B]c1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)nc1C
InChIInChI=1S/C15H21BFN3O2/c1-10-11(16)9-12(17)13(18-10)19-5-7-20(8-6-19)14(21)22-15(2,3)4/h9H,5-8H2,1-4H3
InChIKeyVCXAAJAWIYEHAG-UHFFFAOYSA-N
MW305.16 g/mol
LogP1.38
Rot. Bonds1

About CID 178002085

CID 178002085 (PubChem CID 178002085) has the molecular formula C15H21BFN3O2 and a molecular weight of 305.16 g/mol.

Molecular Properties

Compound NameCID 178002085
PubChem CID178002085
Molecular FormulaC15H21BFN3O2
Molecular Weight305.16 g/mol
Exact Mass305.17
IUPAC Name—
SMILES[B]c1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)nc1C
InChIInChI=1S/C15H21BFN3O2/c1-10-11(16)9-12(17)13(18-10)19-5-7-20(8-6-19)14(21)22-15(2,3)4/h9H,5-8H2,1-4H3
InChIKeyVCXAAJAWIYEHAG-UHFFFAOYSA-N
XLogP1.38
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
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tert-butyl 4-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
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tert-butyl 4-(7-fluoro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepin-8-yl)piperazine-1-carboxylate
CID 24857949
tert-butyl 4-(5,6-dimethylpyridazin-3-yl)piperazine-1-carboxylate;ethane
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tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
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tert-butyl 4-[3-(aminomethyl)-4,6-dimethyl-2-pyridinyl]piperazine-1-carboxylate
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tert-butyl 4-[1-(3-fluoro-6-methyl-2-pyridinyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24960702
tert-butyl 4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-4-yl]piperazine-1-carboxylate
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tert-butyl 4-(5-bromo-2-methoxy-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 155344815
6-methoxy-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridazine-4-carboxylic acid
CID 143755941
tert-butyl 4-(4-fluoro-6-trimethylstannyl-2-pyridinyl)piperazine-1-carboxylate
CID 178042562
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151

Frequently Asked Questions

What is the IUPAC name of CID 178002085?
The IUPAC name of CID 178002085 (CID 178002085) is not available.
What is the SMILES notation for CID 178002085?
The canonical SMILES for CID 178002085 is [B]c1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)nc1C.
What is the InChIKey of CID 178002085?
The InChIKey is VCXAAJAWIYEHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BFN3O2/c1-10-11(16)9-12(17)13(18-10)19-5-7-20(8-6-19)14(21)22-15(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of CID 178002085?
CID 178002085 has a molecular weight of 305.16 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178002085 is sourced from PubChem (CID 178002085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).