ethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate

C24H25FN2O4 — CID 42594899

IUPACethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCCCN1C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1
InChIInChI=1S/C24H25FN2O4/c1-2-30-23(28)15-18-8-5-6-12-27(18)24(29)17-10-11-20-21(13-17)31-22(26-20)14-16-7-3-4-9-19(16)25/h3-4,7,9-11,13,18H,2,5-6,8,12,14-15H2,1H3/t18-/m0/s1
InChIKeyZYIAHCGFJMUYMD-SFHVURJKSA-N
MW424.47 g/mol
LogP4.51
Rot. Bonds6

About ethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate

ethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate (PubChem CID 42594899) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate
PubChem CID42594899
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Nameethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCCCN1C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1
InChIInChI=1S/C24H25FN2O4/c1-2-30-23(28)15-18-8-5-6-12-27(18)24(29)17-10-11-20-21(13-17)31-22(26-20)14-16-7-3-4-9-19(16)25/h3-4,7,9-11,13,18H,2,5-6,8,12,14-15H2,1H3/t18-/m0/s1
InChIKeyZYIAHCGFJMUYMD-SFHVURJKSA-N
XLogP4.51
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(2R)-1-(2-butyl-1,3-benzoxazole-5-carbonyl)piperidin-2-yl]acetate
CID 25458451
[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-[2-[(4-methoxyphenyl)methyl]-1,3-benzoxazol-6-yl]methanone
CID 42286355
ethyl 2-[1-(8-fluoroquinoline-2-carbonyl)piperidin-2-yl]acetate
CID 70729052
methyl 2-[1-(4-amino-3-fluorobenzoyl)piperidin-2-yl]acetate
CID 62682417
ethyl 2-[(2S)-1-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate
CID 42195750
ethyl 2-[(2R)-1-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate
CID 42195751
ethyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-2-yl]acetate
CID 70780559
methyl 1-(2-benzyl-1,3-benzoxazole-5-carbonyl)piperidine-2-carboxylate
CID 24816683
(2,3-dimethylquinoxalin-6-yl)-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 51711835
ethyl 2-[1-[4-(1H-pyrazol-5-yl)benzoyl]piperidin-2-yl]acetate
CID 56901719
(2-ethylpiperidin-1-yl)-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110387974
2-[(2R)-1-[4-[(2-fluorophenyl)methoxy]benzoyl]piperidin-2-yl]acetic acid
CID 125176472

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate (CID 42594899) is ethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate is CCOC(=O)C[C@@H]1CCCCN1C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1.
What is the InChIKey of ethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate?
The InChIKey is ZYIAHCGFJMUYMD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-2-30-23(28)15-18-8-5-6-12-27(18)24(29)17-10-11-20-21(13-17)31-22(26-20)14-16-7-3-4-9-19(16)25/h3-4,7,9-11,13,18H,2,5-6,8,12,14-15H2,1H3/t18-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate?
ethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate has a molecular weight of 424.47 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-[2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carbonyl]piperidin-2-yl]acetate is sourced from PubChem (CID 42594899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).