(4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-3-prop-2-enyl-1,3-oxazolidin-2-one

C9H11NO3 — CID 42645440

IUPAC(4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-3-prop-2-enyl-1,3-oxazolidin-2-one
SMILESC#C[C@@H](O)[C@@H]1COC(=O)N1CC=C
InChIInChI=1S/C9H11NO3/c1-3-5-10-7(8(11)4-2)6-13-9(10)12/h2-3,7-8,11H,1,5-6H2/t7-,8+/m0/s1
InChIKeyBIHHRJYQLNWAJR-JGVFFNPUSA-N
MW181.19 g/mol
LogP-0.01
Rot. Bonds3

About (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-3-prop-2-enyl-1,3-oxazolidin-2-one

(4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-3-prop-2-enyl-1,3-oxazolidin-2-one (PubChem CID 42645440) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-3-prop-2-enyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-3-prop-2-enyl-1,3-oxazolidin-2-one
PubChem CID42645440
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name(4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-3-prop-2-enyl-1,3-oxazolidin-2-one
SMILESC#C[C@@H](O)[C@@H]1COC(=O)N1CC=C
InChIInChI=1S/C9H11NO3/c1-3-5-10-7(8(11)4-2)6-13-9(10)12/h2-3,7-8,11H,1,5-6H2/t7-,8+/m0/s1
InChIKeyBIHHRJYQLNWAJR-JGVFFNPUSA-N
XLogP-0.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-3-prop-2-enyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-3-prop-2-enyl-1,3-oxazolidin-2-one (CID 42645440) is (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-3-prop-2-enyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-3-prop-2-enyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-3-prop-2-enyl-1,3-oxazolidin-2-one is C#C[C@@H](O)[C@@H]1COC(=O)N1CC=C.
What is the InChIKey of (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-3-prop-2-enyl-1,3-oxazolidin-2-one?
The InChIKey is BIHHRJYQLNWAJR-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H11NO3/c1-3-5-10-7(8(11)4-2)6-13-9(10)12/h2-3,7-8,11H,1,5-6H2/t7-,8+/m0/s1.
What are the key properties of (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-3-prop-2-enyl-1,3-oxazolidin-2-one?
(4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-3-prop-2-enyl-1,3-oxazolidin-2-one has a molecular weight of 181.19 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R)-1-hydroxyprop-2-ynyl]-3-prop-2-enyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 42645440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).