9H-fluoren-9-ylmethyl (6S,8aS)-8-methyl-1,5-dioxo-3-phenyl-6-propan-2-yl-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate

C31H30N2O5 — CID 58508361

IUPAC9H-fluoren-9-ylmethyl (6S,8aS)-8-methyl-1,5-dioxo-3-phenyl-6-propan-2-yl-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
SMILESCC(C)[C@H]1C(=O)N2C(c3ccccc3)OC(=O)[C@@H]2C(C)N1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H30N2O5/c1-18(2)26-28(34)33-27(30(35)38-29(33)20-11-5-4-6-12-20)19(3)32(26)31(36)37-17-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h4-16,18-19,25-27,29H,17H2,1-3H3/t19?,26-,27-,29?/m0/s1
InChIKeyDFYDAKJZFGUOSQ-FLKAPNPQSA-N
MW510.59 g/mol
LogP5.12
Rot. Bonds4

About 9H-fluoren-9-ylmethyl (6S,8aS)-8-methyl-1,5-dioxo-3-phenyl-6-propan-2-yl-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate

9H-fluoren-9-ylmethyl (6S,8aS)-8-methyl-1,5-dioxo-3-phenyl-6-propan-2-yl-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate (PubChem CID 58508361) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (6S,8aS)-8-methyl-1,5-dioxo-3-phenyl-6-propan-2-yl-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (6S,8aS)-8-methyl-1,5-dioxo-3-phenyl-6-propan-2-yl-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
PubChem CID58508361
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name9H-fluoren-9-ylmethyl (6S,8aS)-8-methyl-1,5-dioxo-3-phenyl-6-propan-2-yl-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
SMILESCC(C)[C@H]1C(=O)N2C(c3ccccc3)OC(=O)[C@@H]2C(C)N1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H30N2O5/c1-18(2)26-28(34)33-27(30(35)38-29(33)20-11-5-4-6-12-20)19(3)32(26)31(36)37-17-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h4-16,18-19,25-27,29H,17H2,1-3H3/t19?,26-,27-,29?/m0/s1
InChIKeyDFYDAKJZFGUOSQ-FLKAPNPQSA-N
XLogP5.12
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9H-fluoren-9-ylmethyl (6S,8aS)-8-methyl-1,5-dioxo-3-phenyl-6-propan-2-yl-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

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CID 11385827
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2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (6S,8aS)-8-methyl-1,5-dioxo-3-phenyl-6-propan-2-yl-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl (6S,8aS)-8-methyl-1,5-dioxo-3-phenyl-6-propan-2-yl-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate (CID 58508361) is 9H-fluoren-9-ylmethyl (6S,8aS)-8-methyl-1,5-dioxo-3-phenyl-6-propan-2-yl-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (6S,8aS)-8-methyl-1,5-dioxo-3-phenyl-6-propan-2-yl-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (6S,8aS)-8-methyl-1,5-dioxo-3-phenyl-6-propan-2-yl-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate is CC(C)[C@H]1C(=O)N2C(c3ccccc3)OC(=O)[C@@H]2C(C)N1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl (6S,8aS)-8-methyl-1,5-dioxo-3-phenyl-6-propan-2-yl-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate?
The InChIKey is DFYDAKJZFGUOSQ-FLKAPNPQSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-18(2)26-28(34)33-27(30(35)38-29(33)20-11-5-4-6-12-20)19(3)32(26)31(36)37-17-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h4-16,18-19,25-27,29H,17H2,1-3H3/t19?,26-,27-,29?/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (6S,8aS)-8-methyl-1,5-dioxo-3-phenyl-6-propan-2-yl-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate?
9H-fluoren-9-ylmethyl (6S,8aS)-8-methyl-1,5-dioxo-3-phenyl-6-propan-2-yl-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (6S,8aS)-8-methyl-1,5-dioxo-3-phenyl-6-propan-2-yl-3,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate is sourced from PubChem (CID 58508361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).