(4R)-4-[(R)-(5-bromo-2-pyridinyl)-hydroxymethyl]-3-prop-2-enyl-1,3-oxazolidin-2-one

C12H13BrN2O3 — CID 118072251

IUPAC(4R)-4-[(R)-(5-bromo-2-pyridinyl)-hydroxymethyl]-3-prop-2-enyl-1,3-oxazolidin-2-one
SMILESC=CCN1C(=O)OC[C@@H]1[C@@H](O)c1ccc(Br)cn1
InChIInChI=1S/C12H13BrN2O3/c1-2-5-15-10(7-18-12(15)17)11(16)9-4-3-8(13)6-14-9/h2-4,6,10-11,16H,1,5,7H2/t10-,11+/m1/s1
InChIKeyRKSHMONKRYBYHN-MNOVXSKESA-N
MW313.15 g/mol
LogP1.88
Rot. Bonds4

About (4R)-4-[(R)-(5-bromo-2-pyridinyl)-hydroxymethyl]-3-prop-2-enyl-1,3-oxazolidin-2-one

(4R)-4-[(R)-(5-bromo-2-pyridinyl)-hydroxymethyl]-3-prop-2-enyl-1,3-oxazolidin-2-one (PubChem CID 118072251) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is (4R)-4-[(R)-(5-bromo-2-pyridinyl)-hydroxymethyl]-3-prop-2-enyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(R)-(5-bromo-2-pyridinyl)-hydroxymethyl]-3-prop-2-enyl-1,3-oxazolidin-2-one
PubChem CID118072251
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name(4R)-4-[(R)-(5-bromo-2-pyridinyl)-hydroxymethyl]-3-prop-2-enyl-1,3-oxazolidin-2-one
SMILESC=CCN1C(=O)OC[C@@H]1[C@@H](O)c1ccc(Br)cn1
InChIInChI=1S/C12H13BrN2O3/c1-2-5-15-10(7-18-12(15)17)11(16)9-4-3-8(13)6-14-9/h2-4,6,10-11,16H,1,5,7H2/t10-,11+/m1/s1
InChIKeyRKSHMONKRYBYHN-MNOVXSKESA-N
XLogP1.88
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(R)-(5-bromo-2-pyridinyl)-hydroxymethyl]-3-prop-2-enyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[(R)-(5-bromo-2-pyridinyl)-hydroxymethyl]-3-prop-2-enyl-1,3-oxazolidin-2-one (CID 118072251) is (4R)-4-[(R)-(5-bromo-2-pyridinyl)-hydroxymethyl]-3-prop-2-enyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[(R)-(5-bromo-2-pyridinyl)-hydroxymethyl]-3-prop-2-enyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[(R)-(5-bromo-2-pyridinyl)-hydroxymethyl]-3-prop-2-enyl-1,3-oxazolidin-2-one is C=CCN1C(=O)OC[C@@H]1[C@@H](O)c1ccc(Br)cn1.
What is the InChIKey of (4R)-4-[(R)-(5-bromo-2-pyridinyl)-hydroxymethyl]-3-prop-2-enyl-1,3-oxazolidin-2-one?
The InChIKey is RKSHMONKRYBYHN-MNOVXSKESA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-2-5-15-10(7-18-12(15)17)11(16)9-4-3-8(13)6-14-9/h2-4,6,10-11,16H,1,5,7H2/t10-,11+/m1/s1.
What are the key properties of (4R)-4-[(R)-(5-bromo-2-pyridinyl)-hydroxymethyl]-3-prop-2-enyl-1,3-oxazolidin-2-one?
(4R)-4-[(R)-(5-bromo-2-pyridinyl)-hydroxymethyl]-3-prop-2-enyl-1,3-oxazolidin-2-one has a molecular weight of 313.15 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(R)-(5-bromo-2-pyridinyl)-hydroxymethyl]-3-prop-2-enyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 118072251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).