N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide

C17H23FN2O6 — CID 40777994

IUPACN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
SMILESCOCCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H23FN2O6/c1-25-6-5-19-14(21)8-12-15(22)16(23)13(26-12)9-20-17(24)10-3-2-4-11(18)7-10/h2-4,7,12-13,15-16,22-23H,5-6,8-9H2,1H3,(H,19,21)(H,20,24)/t12-,13+,15-,16+/m0/s1
InChIKeyRMBNVWSGQBGLKM-LQKXBSAESA-N
MW370.38 g/mol
LogP-0.80
Rot. Bonds8

About N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide

N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide (PubChem CID 40777994) has the molecular formula C17H23FN2O6 and a molecular weight of 370.38 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
PubChem CID40777994
Molecular FormulaC17H23FN2O6
Molecular Weight370.38 g/mol
Exact Mass370.15
IUPAC NameN-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
SMILESCOCCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H23FN2O6/c1-25-6-5-19-14(21)8-12-15(22)16(23)13(26-12)9-20-17(24)10-3-2-4-11(18)7-10/h2-4,7,12-13,15-16,22-23H,5-6,8-9H2,1H3,(H,19,21)(H,20,24)/t12-,13+,15-,16+/m0/s1
InChIKeyRMBNVWSGQBGLKM-LQKXBSAESA-N
XLogP-0.80
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide (CID 40777994) is N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide is COCCNC(=O)C[C@@H]1O[C@H](CNC(=O)c2cccc(F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
The InChIKey is RMBNVWSGQBGLKM-LQKXBSAESA-N. The full InChI is InChI=1S/C17H23FN2O6/c1-25-6-5-19-14(21)8-12-15(22)16(23)13(26-12)9-20-17(24)10-3-2-4-11(18)7-10/h2-4,7,12-13,15-16,22-23H,5-6,8-9H2,1H3,(H,19,21)(H,20,24)/t12-,13+,15-,16+/m0/s1.
What are the key properties of N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide?
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide has a molecular weight of 370.38 g/mol, XLogP of -0.80, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-methoxyethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 40777994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).