tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C25H28N2O2 — CID 161397328

IUPACtert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C25H28N2O2/c1-25(2,3)29-24(28)27-15-7-10-23(27)22-16-21(17-26-22)20-13-11-19(12-14-20)18-8-5-4-6-9-18/h4-6,8-9,11-14,17,23H,7,10,15-16H2,1-3H3/t23-/m0/s1
InChIKeyVTTUKWIZPYFRCV-QHCPKHFHSA-N
MW388.51 g/mol
LogP5.94
Rot. Bonds3

About tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 161397328) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID161397328
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Nametert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C25H28N2O2/c1-25(2,3)29-24(28)27-15-7-10-23(27)22-16-21(17-26-22)20-13-11-19(12-14-20)18-8-5-4-6-9-18/h4-6,8-9,11-14,17,23H,7,10,15-16H2,1-3H3/t23-/m0/s1
InChIKeyVTTUKWIZPYFRCV-QHCPKHFHSA-N
XLogP5.94
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl (2S)-2-[4-[2-[4-[2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
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CID 158325219
tert-butyl 2-[4-[9,9,10,10-tetrafluoro-7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenanthren-2-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;sulfane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 161397328) is tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is VTTUKWIZPYFRCV-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-25(2,3)29-24(28)27-15-7-10-23(27)22-16-21(17-26-22)20-13-11-19(12-14-20)18-8-5-4-6-9-18/h4-6,8-9,11-14,17,23H,7,10,15-16H2,1-3H3/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(4-phenylphenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 161397328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).