tert-butyl (2S)-2-[(2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C23H33N3O4 — CID 50944113

IUPACtert-butyl (2S)-2-[(2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H33N3O4/c1-16(17-10-6-5-7-11-17)24-20(27)18-12-8-14-25(18)21(28)19-13-9-15-26(19)22(29)30-23(2,3)4/h5-7,10-11,16,18-19H,8-9,12-15H2,1-4H3,(H,24,27)/t16-,18-,19-/m0/s1
InChIKeyJNQILZUPGLCNKL-WDSOQIARSA-N
MW415.53 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl (2S)-2-[(2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 50944113) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID50944113
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Nametert-butyl (2S)-2-[(2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H33N3O4/c1-16(17-10-6-5-7-11-17)24-20(27)18-12-8-14-25(18)21(28)19-13-9-15-26(19)22(29)30-23(2,3)4/h5-7,10-11,16,18-19H,8-9,12-15H2,1-4H3,(H,24,27)/t16-,18-,19-/m0/s1
InChIKeyJNQILZUPGLCNKL-WDSOQIARSA-N
XLogP3.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 50944113) is tert-butyl (2S)-2-[(2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[(2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is JNQILZUPGLCNKL-WDSOQIARSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-16(17-10-6-5-7-11-17)24-20(27)18-12-8-14-25(18)21(28)19-13-9-15-26(19)22(29)30-23(2,3)4/h5-7,10-11,16,18-19H,8-9,12-15H2,1-4H3,(H,24,27)/t16-,18-,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2S)-2-[[(1S)-1-phenylethyl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 50944113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).