(4S)-3-hept-1-ynyl-4-propan-2-yl-1,3-oxazolidin-2-one

C13H21NO2 — CID 11481480

IUPAC(4S)-3-hept-1-ynyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCCCCC#CN1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C13H21NO2/c1-4-5-6-7-8-9-14-12(11(2)3)10-16-13(14)15/h11-12H,4-7,10H2,1-3H3/t12-/m1/s1
InChIKeyRQCHPBYCUWNKHG-GFCCVEGCSA-N
MW223.32 g/mol
LogP3.00
Rot. Bonds4

About (4S)-3-hept-1-ynyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-hept-1-ynyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 11481480) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (4S)-3-hept-1-ynyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-hept-1-ynyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID11481480
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(4S)-3-hept-1-ynyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCCCCC#CN1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C13H21NO2/c1-4-5-6-7-8-9-14-12(11(2)3)10-16-13(14)15/h11-12H,4-7,10H2,1-3H3/t12-/m1/s1
InChIKeyRQCHPBYCUWNKHG-GFCCVEGCSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-hept-1-ynyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-hept-1-ynyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 11481480) is (4S)-3-hept-1-ynyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-hept-1-ynyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-hept-1-ynyl-4-propan-2-yl-1,3-oxazolidin-2-one is CCCCCC#CN1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-hept-1-ynyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is RQCHPBYCUWNKHG-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-5-6-7-8-9-14-12(11(2)3)10-16-13(14)15/h11-12H,4-7,10H2,1-3H3/t12-/m1/s1.
What are the key properties of (4S)-3-hept-1-ynyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-hept-1-ynyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 223.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-hept-1-ynyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11481480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).