(4S)-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one

C13H19NO4 — CID 70370408

IUPAC(4S)-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)C1CC2CCC1O2
InChIInChI=1S/C13H19NO4/c1-7(2)10-6-17-13(16)14(10)12(15)9-5-8-3-4-11(9)18-8/h7-11H,3-6H2,1-2H3/t8?,9?,10-,11?/m1/s1
InChIKeyTVMADJRRBUFNIZ-VEKQPKGLSA-N
MW253.30 g/mol
LogP1.56
Rot. Bonds2

About (4S)-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 70370408) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (4S)-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID70370408
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(4S)-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)C1CC2CCC1O2
InChIInChI=1S/C13H19NO4/c1-7(2)10-6-17-13(16)14(10)12(15)9-5-8-3-4-11(9)18-8/h7-11H,3-6H2,1-2H3/t8?,9?,10-,11?/m1/s1
InChIKeyTVMADJRRBUFNIZ-VEKQPKGLSA-N
XLogP1.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one (CID 70370408) is (4S)-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)C1CC2CCC1O2.
What is the InChIKey of (4S)-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is TVMADJRRBUFNIZ-VEKQPKGLSA-N. The full InChI is InChI=1S/C13H19NO4/c1-7(2)10-6-17-13(16)14(10)12(15)9-5-8-3-4-11(9)18-8/h7-11H,3-6H2,1-2H3/t8?,9?,10-,11?/m1/s1.
What are the key properties of (4S)-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 253.30 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(7-oxabicyclo[2.2.1]heptane-2-carbonyl)-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 70370408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).