methyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate

C21H20FN3O4 — CID 94166013

IUPACmethyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)N2CCC[C@H](c3nc4ccccc4o3)C2)c1
InChIInChI=1S/C21H20FN3O4/c1-28-20(26)13-8-9-15(22)17(11-13)24-21(27)25-10-4-5-14(12-25)19-23-16-6-2-3-7-18(16)29-19/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,24,27)/t14-/m0/s1
InChIKeySKTGPTQLADKYQB-AWEZNQCLSA-N
MW397.41 g/mol
LogP4.16
Rot. Bonds3

About methyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate

methyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate (PubChem CID 94166013) has the molecular formula C21H20FN3O4 and a molecular weight of 397.41 g/mol. Its IUPAC name is methyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate
PubChem CID94166013
Molecular FormulaC21H20FN3O4
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Namemethyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC(=O)N2CCC[C@H](c3nc4ccccc4o3)C2)c1
InChIInChI=1S/C21H20FN3O4/c1-28-20(26)13-8-9-15(22)17(11-13)24-21(27)25-10-4-5-14(12-25)19-23-16-6-2-3-7-18(16)29-19/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,24,27)/t14-/m0/s1
InChIKeySKTGPTQLADKYQB-AWEZNQCLSA-N
XLogP4.16
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzoxazol-2-yl)-N-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 75131700
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-fluoro-5-methyl-2-pyridinyl)methanone
CID 146075115
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 42957516
(4-bromo-2-fluorophenyl) (3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carboxylate
CID 99784934
(3S)-3-(1,3-benzoxazol-2-yl)-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]piperidine-1-carboxamide
CID 94031409
4-(1,3-benzoxazol-2-yl)-N-(2-ethylphenyl)piperidine-1-carboxamide
CID 1429802
3-(1,3-benzoxazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-1-carboxamide
CID 86999034
3-(1,3-benzoxazol-2-yl)-N-[(2-methoxy-3-pyridinyl)methyl]piperidine-1-carboxamide
CID 71893273
1-[5-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 38316652
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione
CID 55653118
3-(1,3-benzoxazol-2-yl)-N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]piperidine-1-carboxamide
CID 126793400

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate (CID 94166013) is methyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC(=O)N2CCC[C@H](c3nc4ccccc4o3)C2)c1.
What is the InChIKey of methyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate?
The InChIKey is SKTGPTQLADKYQB-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20FN3O4/c1-28-20(26)13-8-9-15(22)17(11-13)24-21(27)25-10-4-5-14(12-25)19-23-16-6-2-3-7-18(16)29-19/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,24,27)/t14-/m0/s1.
What are the key properties of methyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate?
methyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate has a molecular weight of 397.41 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]amino]-4-fluorobenzoate is sourced from PubChem (CID 94166013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).