(4S)-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C15H21NO3 — CID 13296286

IUPAC(4S)-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@H]1[C@H](C)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H21NO3/c1-8(2)12-7-19-15(18)16(12)14(17)13-9(3)10-4-5-11(13)6-10/h4-5,8-13H,6-7H2,1-3H3/t9-,10+,11-,12-,13+/m1/s1
InChIKeyINNWAPVWKVUXIC-MLGHIDQZSA-N
MW263.34 g/mol
LogP2.45
Rot. Bonds2

About (4S)-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 13296286) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (4S)-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID13296286
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(4S)-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@H]1[C@H](C)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H21NO3/c1-8(2)12-7-19-15(18)16(12)14(17)13-9(3)10-4-5-11(13)6-10/h4-5,8-13H,6-7H2,1-3H3/t9-,10+,11-,12-,13+/m1/s1
InChIKeyINNWAPVWKVUXIC-MLGHIDQZSA-N
XLogP2.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4S)-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 13296286) is (4S)-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)[C@H]1[C@H](C)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (4S)-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is INNWAPVWKVUXIC-MLGHIDQZSA-N. The full InChI is InChI=1S/C15H21NO3/c1-8(2)12-7-19-15(18)16(12)14(17)13-9(3)10-4-5-11(13)6-10/h4-5,8-13H,6-7H2,1-3H3/t9-,10+,11-,12-,13+/m1/s1.
What are the key properties of (4S)-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 263.34 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(1S,2S,3R,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 13296286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).