tert-butyl 2-[[(2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]acetate

C23H26N2O3 — CID 138979612

IUPACtert-butyl 2-[[(2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)[C@H]1N=C(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C23H26N2O3/c1-23(2,3)28-20(26)15-24-22(27)21-18(16-10-6-4-7-11-16)14-19(25-21)17-12-8-5-9-13-17/h4-13,18,21H,14-15H2,1-3H3,(H,24,27)/t18?,21-/m0/s1
InChIKeyHXVDPTAFBUZDHP-ZYZRXSCRSA-N
MW378.47 g/mol
LogP3.49
Rot. Bonds5

About tert-butyl 2-[[(2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]acetate

tert-butyl 2-[[(2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]acetate (PubChem CID 138979612) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]acetate
PubChem CID138979612
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Nametert-butyl 2-[[(2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)[C@H]1N=C(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C23H26N2O3/c1-23(2,3)28-20(26)15-24-22(27)21-18(16-10-6-4-7-11-16)14-19(25-21)17-12-8-5-9-13-17/h4-13,18,21H,14-15H2,1-3H3,(H,24,27)/t18?,21-/m0/s1
InChIKeyHXVDPTAFBUZDHP-ZYZRXSCRSA-N
XLogP3.49
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]acetate (CID 138979612) is tert-butyl 2-[[(2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)[C@H]1N=C(c2ccccc2)CC1c1ccccc1.
What is the InChIKey of tert-butyl 2-[[(2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]acetate?
The InChIKey is HXVDPTAFBUZDHP-ZYZRXSCRSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-23(2,3)28-20(26)15-24-22(27)21-18(16-10-6-4-7-11-16)14-19(25-21)17-12-8-5-9-13-17/h4-13,18,21H,14-15H2,1-3H3,(H,24,27)/t18?,21-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]acetate?
tert-butyl 2-[[(2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]acetate has a molecular weight of 378.47 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-3,5-diphenyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]acetate is sourced from PubChem (CID 138979612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).