(4S)-3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C14H21NO3 — CID 134900882

IUPAC(4S)-3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1CCC=C[C@@H]1C
InChIInChI=1S/C14H21NO3/c1-9(2)12-8-18-14(17)15(12)13(16)11-7-5-4-6-10(11)3/h4,6,9-12H,5,7-8H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeyXFLWSFORZNHCKB-QJPTWQEYSA-N
MW251.33 g/mol
LogP2.59
Rot. Bonds2

About (4S)-3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 134900882) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (4S)-3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID134900882
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(4S)-3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1CCC=C[C@@H]1C
InChIInChI=1S/C14H21NO3/c1-9(2)12-8-18-14(17)15(12)13(16)11-7-5-4-6-10(11)3/h4,6,9-12H,5,7-8H2,1-3H3/t10-,11+,12+/m0/s1
InChIKeyXFLWSFORZNHCKB-QJPTWQEYSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.59
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-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 134900882) is (4S)-3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)[C@@H]1CCC=C[C@@H]1C.
What is the InChIKey of (4S)-3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is XFLWSFORZNHCKB-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)12-8-18-14(17)15(12)13(16)11-7-5-4-6-10(11)3/h4,6,9-12H,5,7-8H2,1-3H3/t10-,11+,12+/m0/s1.
What are the key properties of (4S)-3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 251.33 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(1R,2S)-2-methylcyclohex-3-ene-1-carbonyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 134900882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).