(2R,3S,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

C17H22BrNO4 — CID 23789621

IUPAC(2R,3S,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(N)=O)=C[C@H](c2ccc(Br)cc2)[C@@H]1CCCO
InChIInChI=1S/C17H22BrNO4/c1-2-22-17-13(4-3-9-20)14(10-15(23-17)16(19)21)11-5-7-12(18)8-6-11/h5-8,10,13-14,17,20H,2-4,9H2,1H3,(H2,19,21)/t13-,14+,17+/m0/s1
InChIKeyHYKLJHBXUOUBPA-JJRVBVJISA-N
MW384.27 g/mol
LogP2.68
Rot. Bonds7

About (2R,3S,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3S,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23789621) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is (2R,3S,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23789621
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name(2R,3S,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(N)=O)=C[C@H](c2ccc(Br)cc2)[C@@H]1CCCO
InChIInChI=1S/C17H22BrNO4/c1-2-22-17-13(4-3-9-20)14(10-15(23-17)16(19)21)11-5-7-12(18)8-6-11/h5-8,10,13-14,17,20H,2-4,9H2,1H3,(H2,19,21)/t13-,14+,17+/m0/s1
InChIKeyHYKLJHBXUOUBPA-JJRVBVJISA-N
XLogP2.68
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3S,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23789621) is (2R,3S,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3S,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3S,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(N)=O)=C[C@H](c2ccc(Br)cc2)[C@@H]1CCCO.
What is the InChIKey of (2R,3S,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is HYKLJHBXUOUBPA-JJRVBVJISA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-2-22-17-13(4-3-9-20)14(10-15(23-17)16(19)21)11-5-7-12(18)8-6-11/h5-8,10,13-14,17,20H,2-4,9H2,1H3,(H2,19,21)/t13-,14+,17+/m0/s1.
What are the key properties of (2R,3S,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3S,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 384.27 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-(4-bromophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23789621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).