tert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate

C33H38N6O3 — CID 86593410

IUPACtert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCn1ncc(NC(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38N6O3/c1-32(2,3)42-31(41)35-27-20-21-39(23-27)30(40)36-28-22-34-38(4)29(28)37-33(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,22,27,37H,20-21,23H2,1-4H3,(H,35,41)(H,36,40)/t27-/m1/s1
InChIKeyXKESJCGNAHKCEG-HHHXNRCGSA-N
MW566.71 g/mol
LogP5.95
Rot. Bonds7

About tert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate (PubChem CID 86593410) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate
PubChem CID86593410
Molecular FormulaC33H38N6O3
Molecular Weight566.71 g/mol
Exact Mass566.30
IUPAC Nametert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCn1ncc(NC(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38N6O3/c1-32(2,3)42-31(41)35-27-20-21-39(23-27)30(40)36-28-22-34-38(4)29(28)37-33(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,22,27,37H,20-21,23H2,1-4H3,(H,35,41)(H,36,40)/t27-/m1/s1
InChIKeyXKESJCGNAHKCEG-HHHXNRCGSA-N
XLogP5.95
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.71
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamate
CID 110874414
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 129278997
tert-butyl N-[(3S)-1-(6-chloropyridine-3-carbonyl)pyrrolidin-3-yl]carbamate
CID 166934663
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
tert-butyl N-(1-acetylpyrrolidin-3-yl)carbamate
CID 20716164
2-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoylamino]ethyl N-tert-butylcarbamate
CID 90711748
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
carbamic acid;2-(methylamino)-N-[1-methyl-5-(tritylamino)pyrazol-4-yl]acetamide
CID 69464866

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate (CID 86593410) is tert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate is Cn1ncc(NC(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is XKESJCGNAHKCEG-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-32(2,3)42-31(41)35-27-20-21-39(23-27)30(40)36-28-22-34-38(4)29(28)37-33(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,22,27,37H,20-21,23H2,1-4H3,(H,35,41)(H,36,40)/t27-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 566.71 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]carbamoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 86593410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).