(4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate

C19H16BrFN2O3 — CID 99784934

IUPAC(4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate
SMILESO=C(Oc1ccc(Br)cc1F)N1CCC[C@H](c2nc3ccccc3o2)C1
InChIInChI=1S/C19H16BrFN2O3/c20-13-7-8-16(14(21)10-13)26-19(24)23-9-3-4-12(11-23)18-22-15-5-1-2-6-17(15)25-18/h1-2,5-8,10,12H,3-4,9,11H2/t12-/m0/s1
InChIKeyNSXRBPBCGZGJMM-LBPRGKRZSA-N
MW419.25 g/mol
LogP5.11
Rot. Bonds2

About (4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate

(4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate (PubChem CID 99784934) has the molecular formula C19H16BrFN2O3 and a molecular weight of 419.25 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate
PubChem CID99784934
Molecular FormulaC19H16BrFN2O3
Molecular Weight419.25 g/mol
Exact Mass418.03
IUPAC Name(4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate
SMILESO=C(Oc1ccc(Br)cc1F)N1CCC[C@H](c2nc3ccccc3o2)C1
InChIInChI=1S/C19H16BrFN2O3/c20-13-7-8-16(14(21)10-13)26-19(24)23-9-3-4-12(11-23)18-22-15-5-1-2-6-17(15)25-18/h1-2,5-8,10,12H,3-4,9,11H2/t12-/m0/s1
InChIKeyNSXRBPBCGZGJMM-LBPRGKRZSA-N
XLogP5.11
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.25
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(4-bromo-2-fluorophenyl)propanamide
CID 46402799
(4-bromo-2-fluorophenyl) 3-fluoropyrrolidine-1-carboxylate
CID 172624646
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-fluoro-5-methyl-2-pyridinyl)methanone
CID 146075115
[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[(2S)-1,4-dioxan-2-yl]methanone
CID 38314468
methyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate
CID 94166013
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 42957516
(E)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
CID 51114762
(E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
CID 34737784
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)methanone
CID 146080671
[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 34738091
3-(1,3-benzoxazol-2-yl)-N-(3-chloro-4-fluorophenyl)piperidine-1-carbothioamide
CID 21008648
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 47026887

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate?
The IUPAC name of (4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate (CID 99784934) is (4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for (4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate is O=C(Oc1ccc(Br)cc1F)N1CCC[C@H](c2nc3ccccc3o2)C1.
What is the InChIKey of (4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate?
The InChIKey is NSXRBPBCGZGJMM-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16BrFN2O3/c20-13-7-8-16(14(21)10-13)26-19(24)23-9-3-4-12(11-23)18-22-15-5-1-2-6-17(15)25-18/h1-2,5-8,10,12H,3-4,9,11H2/t12-/m0/s1.
What are the key properties of (4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate?
(4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate has a molecular weight of 419.25 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 99784934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).