[(1R,2E)-2-benzylidene-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

C34H40N2O3 — CID 100951874

IUPAC[(1R,2E)-2-benzylidene-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)COC(C)(C)N1C(=O)O[C@@H]1CCC(N(Cc2ccccc2)Cc2ccccc2)/C1=C\c1ccccc1
InChIInChI=1S/C34H40N2O3/c1-33(2)25-38-34(3,4)36(33)32(37)39-31-21-20-30(29(31)22-26-14-8-5-9-15-26)35(23-27-16-10-6-11-17-27)24-28-18-12-7-13-19-28/h5-19,22,30-31H,20-21,23-25H2,1-4H3/b29-22+/t30?,31-/m1/s1
InChIKeyNQTAQPKGJUOJQP-AWVQCQRQSA-N
MW524.71 g/mol
LogP7.29
Rot. Bonds7

About [(1R,2E)-2-benzylidene-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate

[(1R,2E)-2-benzylidene-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 100951874) has the molecular formula C34H40N2O3 and a molecular weight of 524.71 g/mol. Its IUPAC name is [(1R,2E)-2-benzylidene-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2E)-2-benzylidene-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
PubChem CID100951874
Molecular FormulaC34H40N2O3
Molecular Weight524.71 g/mol
Exact Mass524.30
IUPAC Name[(1R,2E)-2-benzylidene-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)COC(C)(C)N1C(=O)O[C@@H]1CCC(N(Cc2ccccc2)Cc2ccccc2)/C1=C\c1ccccc1
InChIInChI=1S/C34H40N2O3/c1-33(2)25-38-34(3,4)36(33)32(37)39-31-21-20-30(29(31)22-26-14-8-5-9-15-26)35(23-27-16-10-6-11-17-27)24-28-18-12-7-13-19-28/h5-19,22,30-31H,20-21,23-25H2,1-4H3/b29-22+/t30?,31-/m1/s1
InChIKeyNQTAQPKGJUOJQP-AWVQCQRQSA-N
XLogP7.29
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E)-2-benzylidene-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [(1R,2E)-2-benzylidene-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 100951874) is [(1R,2E)-2-benzylidene-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [(1R,2E)-2-benzylidene-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [(1R,2E)-2-benzylidene-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is CC1(C)COC(C)(C)N1C(=O)O[C@@H]1CCC(N(Cc2ccccc2)Cc2ccccc2)/C1=C\c1ccccc1.
What is the InChIKey of [(1R,2E)-2-benzylidene-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is NQTAQPKGJUOJQP-AWVQCQRQSA-N. The full InChI is InChI=1S/C34H40N2O3/c1-33(2)25-38-34(3,4)36(33)32(37)39-31-21-20-30(29(31)22-26-14-8-5-9-15-26)35(23-27-16-10-6-11-17-27)24-28-18-12-7-13-19-28/h5-19,22,30-31H,20-21,23-25H2,1-4H3/b29-22+/t30?,31-/m1/s1.
What are the key properties of [(1R,2E)-2-benzylidene-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate?
[(1R,2E)-2-benzylidene-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 524.71 g/mol, XLogP of 7.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E)-2-benzylidene-3-(dibenzylamino)cyclopentyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 100951874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).