tert-butyl 5-benzoyl-4-(naphthalene-2-carbonylamino)pyrrolidine-3-carboxylate

C27H28N2O4 — CID 67870616

IUPACtert-butyl 5-benzoyl-4-(naphthalene-2-carbonylamino)pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CNC(C(=O)c2ccccc2)C1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H28N2O4/c1-27(2,3)33-26(32)21-16-28-23(24(30)18-10-5-4-6-11-18)22(21)29-25(31)20-14-13-17-9-7-8-12-19(17)15-20/h4-15,21-23,28H,16H2,1-3H3,(H,29,31)
InChIKeyUSHQAVYKMQBKFJ-UHFFFAOYSA-N
MW444.53 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl 5-benzoyl-4-(naphthalene-2-carbonylamino)pyrrolidine-3-carboxylate

tert-butyl 5-benzoyl-4-(naphthalene-2-carbonylamino)pyrrolidine-3-carboxylate (PubChem CID 67870616) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is tert-butyl 5-benzoyl-4-(naphthalene-2-carbonylamino)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-benzoyl-4-(naphthalene-2-carbonylamino)pyrrolidine-3-carboxylate
PubChem CID67870616
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Nametert-butyl 5-benzoyl-4-(naphthalene-2-carbonylamino)pyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CNC(C(=O)c2ccccc2)C1NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C27H28N2O4/c1-27(2,3)33-26(32)21-16-28-23(24(30)18-10-5-4-6-11-18)22(21)29-25(31)20-14-13-17-9-7-8-12-19(17)15-20/h4-15,21-23,28H,16H2,1-3H3,(H,29,31)
InChIKeyUSHQAVYKMQBKFJ-UHFFFAOYSA-N
XLogP3.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-benzoyl-4-(naphthalene-2-carbonylamino)pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl 5-benzoyl-4-(naphthalene-2-carbonylamino)pyrrolidine-3-carboxylate (CID 67870616) is tert-butyl 5-benzoyl-4-(naphthalene-2-carbonylamino)pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-benzoyl-4-(naphthalene-2-carbonylamino)pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl 5-benzoyl-4-(naphthalene-2-carbonylamino)pyrrolidine-3-carboxylate is CC(C)(C)OC(=O)C1CNC(C(=O)c2ccccc2)C1NC(=O)c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl 5-benzoyl-4-(naphthalene-2-carbonylamino)pyrrolidine-3-carboxylate?
The InChIKey is USHQAVYKMQBKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-27(2,3)33-26(32)21-16-28-23(24(30)18-10-5-4-6-11-18)22(21)29-25(31)20-14-13-17-9-7-8-12-19(17)15-20/h4-15,21-23,28H,16H2,1-3H3,(H,29,31).
What are the key properties of tert-butyl 5-benzoyl-4-(naphthalene-2-carbonylamino)pyrrolidine-3-carboxylate?
tert-butyl 5-benzoyl-4-(naphthalene-2-carbonylamino)pyrrolidine-3-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-benzoyl-4-(naphthalene-2-carbonylamino)pyrrolidine-3-carboxylate is sourced from PubChem (CID 67870616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).