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

C18H33NO3 — CID 10686504

IUPAC(4S)-3-dodecanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCC(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C18H33NO3/c1-4-5-6-7-8-9-10-11-12-13-17(20)19-16(15(2)3)14-22-18(19)21/h15-16H,4-14H2,1-3H3/t16-/m1/s1
InChIKeyHTNMJJVDUGMSFF-MRXNPFEDSA-N
MW311.47 g/mol
LogP4.91
Rot. Bonds11

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

(4S)-3-dodecanoyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 10686504) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is (4S)-3-dodecanoyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-dodecanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID10686504
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name(4S)-3-dodecanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCCCCCCCCCCCC(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C18H33NO3/c1-4-5-6-7-8-9-10-11-12-13-17(20)19-16(15(2)3)14-22-18(19)21/h15-16H,4-14H2,1-3H3/t16-/m1/s1
InChIKeyHTNMJJVDUGMSFF-MRXNPFEDSA-N
XLogP4.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[(2S)-2-fluorohexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135055249
(4S)-3-[(2S)-2-(difluoromethyl)hexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135070675
3-Dodecanoyloxazolidin-2-one
CID 9816869
3-Octanoyl-1,3-oxazolidin-2-one
CID 10198249
4-(S)-Isopropyl-3-(1-oxodecyl)-2-oxazolidinone
CID 10755432
(4S)-3-[(2S)-2-methylhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11615658
3-Heptanoyl-1,3-oxazolidin-2-one
CID 12292570
(4S)-3-hexanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 14939235
(4S)-4-propan-2-yl-3-[(2R)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctanoyl]-1,3-oxazolidin-2-one
CID 88390162
(4R)-3-[3-(1-fluorocyclobutyl)propanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 90087814
3-Hexadecanoyl-1,3-oxazolidin-2-one
CID 132141214
3-(2-Cyclopentylacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10082966

Frequently Asked Questions

What is the IUPAC name of (4S)-3-dodecanoyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-dodecanoyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 10686504) is (4S)-3-dodecanoyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-dodecanoyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-dodecanoyl-4-propan-2-yl-1,3-oxazolidin-2-one is CCCCCCCCCCCC(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-dodecanoyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is HTNMJJVDUGMSFF-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H33NO3/c1-4-5-6-7-8-9-10-11-12-13-17(20)19-16(15(2)3)14-22-18(19)21/h15-16H,4-14H2,1-3H3/t16-/m1/s1.
What are the key properties of (4S)-3-dodecanoyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-dodecanoyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 311.47 g/mol, XLogP of 4.91, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-dodecanoyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10686504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).