tert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate

C32H34N4O3 — CID 170963355

IUPACtert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C1=O
InChIInChI=1S/C32H34N4O3/c1-31(2,3)39-30(38)34-28-19-20-35(29(28)37)21-27-22-36(23-33-27)32(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,22-23,28H,19-21H2,1-3H3,(H,34,38)/t28-/m1/s1
InChIKeyPVRSRNIHBAIDPQ-MUUNZHRXSA-N
MW522.65 g/mol
LogP5.35
Rot. Bonds7

About tert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate (PubChem CID 170963355) has the molecular formula C32H34N4O3 and a molecular weight of 522.65 g/mol. Its IUPAC name is tert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate
PubChem CID170963355
Molecular FormulaC32H34N4O3
Molecular Weight522.65 g/mol
Exact Mass522.26
IUPAC Nametert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C1=O
InChIInChI=1S/C32H34N4O3/c1-31(2,3)39-30(38)34-28-19-20-35(29(28)37)21-27-22-36(23-33-27)32(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,22-23,28H,19-21H2,1-3H3,(H,34,38)/t28-/m1/s1
InChIKeyPVRSRNIHBAIDPQ-MUUNZHRXSA-N
XLogP5.35
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-2-oxo-1-(1H-pyrrol-2-ylmethyl)pyrrolidin-3-yl]carbamate
CID 57300232
tert-butyl N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]carbamate
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4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoic acid
CID 23145918
tert-butyl N-[(3S)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 70070961
tert-butyl N-[(3S)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 70123239
tert-butyl N-[(3R)-1-(cyclohexylmethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 86603752
(2S,5S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-(1-tritylimidazol-4-yl)hexanoic acid
CID 168719814
benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate
CID 11568245
tert-butyl N-[(3S)-1-[(3R)-1-benzylpyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate
CID 11024794
methyl (2S)-2-[[(2S)-2-benzyl-3-oxo-4-[(1-tritylimidazol-4-yl)methyl]piperazine-1-carbonyl]amino]-4-methylpentanoate
CID 11607197
tert-butyl N-[(3S)-1-[(1-chloro-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 54569475
tert-butyl N-[(3S)-1-[(1-amino-6-methoxyisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]carbamate
CID 54551007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate (CID 170963355) is tert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C1=O.
What is the InChIKey of tert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is PVRSRNIHBAIDPQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H34N4O3/c1-31(2,3)39-30(38)34-28-19-20-35(29(28)37)21-27-22-36(23-33-27)32(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26/h4-18,22-23,28H,19-21H2,1-3H3,(H,34,38)/t28-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 522.65 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-2-oxo-1-[(1-tritylimidazol-4-yl)methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 170963355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).