(4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]heptan-2-yl]-4,5-dihydro-1,3-oxazole

C21H38N2O2 — CID 134839865

IUPAC(4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]heptan-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCCCCCC(C)(C1=N[C@@H](C(C)(C)C)CO1)C1=N[C@@H](C(C)(C)C)CO1
InChIInChI=1S/C21H38N2O2/c1-9-10-11-12-21(8,17-22-15(13-24-17)19(2,3)4)18-23-16(14-25-18)20(5,6)7/h15-16H,9-14H2,1-8H3/t15-,16-/m1/s1
InChIKeyAWNNOCPBGVNODT-HZPDHXFCSA-N
MW350.55 g/mol
LogP5.26
Rot. Bonds6

About (4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]heptan-2-yl]-4,5-dihydro-1,3-oxazole

(4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]heptan-2-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 134839865) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]heptan-2-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]heptan-2-yl]-4,5-dihydro-1,3-oxazole
PubChem CID134839865
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Name(4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]heptan-2-yl]-4,5-dihydro-1,3-oxazole
SMILESCCCCCC(C)(C1=N[C@@H](C(C)(C)C)CO1)C1=N[C@@H](C(C)(C)C)CO1
InChIInChI=1S/C21H38N2O2/c1-9-10-11-12-21(8,17-22-15(13-24-17)19(2,3)4)18-23-16(14-25-18)20(5,6)7/h15-16H,9-14H2,1-8H3/t15-,16-/m1/s1
InChIKeyAWNNOCPBGVNODT-HZPDHXFCSA-N
XLogP5.26
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]heptan-2-yl]-4,5-dihydro-1,3-oxazole with MolForge

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Related Compounds

(4S,4'S)-2,2'-Cyclopentylidenebis[4-tert-butyl-4,5-dihydrooxazole]
CID 10639448
2-[5-(4,5-Dihydro-1,3-oxazol-2-yl)nonan-5-yl]-4,5-dihydro-1,3-oxazole
CID 24998753
(4S)-2-[2,6-dimethyl-4-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]heptan-4-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10641628
(4S,4'S)-2,2'-(Cyclobutane-1,1-diyl)bis(4-(tert-butyl)-4,5-dihydrooxazole)
CID 10686123
(4S,4'S)-2,2'-(Cyclohexane-1,1-diyl)bis(4-(tert-butyl)-4,5-dihydrooxazole)
CID 10782968
(4S,4'S)-2,2'-(Cyclopentane-1,1-diyl)bis(4-isopropyl-4,5-dihydrooxazole)
CID 60149608
12,12-Bis(4,5-dihydro-1,3-oxazol-2-yl)tridecyl-trimethylsilane
CID 134940598
(4S)-2-[3,5-dimethyl-4-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]heptan-4-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 134991944
(4R)-2-[2,6-dimethyl-4-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]heptan-4-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 155931921
(4S,4'S)-2,2'-(cyclopentane-1,1-diyl)bis(4-((S)-sec-butyl)-4,5-dihydrooxazole)
CID 172635747
(4S)-4-tert-butyl-2-[12-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-tetratriacontafluorotricosan-12-yl]-4,5-dihydro-1,3-oxazole
CID 11846060
(4S)-4-propan-2-yl-2-[1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-tetratriacontafluoro-12-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]tricosan-12-yl]-4,5-dihydro-1,3-oxazole
CID 16753338

Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]heptan-2-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]heptan-2-yl]-4,5-dihydro-1,3-oxazole (CID 134839865) is (4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]heptan-2-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]heptan-2-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]heptan-2-yl]-4,5-dihydro-1,3-oxazole is CCCCCC(C)(C1=N[C@@H](C(C)(C)C)CO1)C1=N[C@@H](C(C)(C)C)CO1.
What is the InChIKey of (4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]heptan-2-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is AWNNOCPBGVNODT-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H38N2O2/c1-9-10-11-12-21(8,17-22-15(13-24-17)19(2,3)4)18-23-16(14-25-18)20(5,6)7/h15-16H,9-14H2,1-8H3/t15-,16-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]heptan-2-yl]-4,5-dihydro-1,3-oxazole?
(4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]heptan-2-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 350.55 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-2-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]heptan-2-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 134839865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).