tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate

C24H32N4O4 — CID 102126436

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@@H]1CC=C[C@H]1c1ccccc1-n1cccn1
InChIInChI=1S/C24H32N4O4/c1-23(2,3)31-21(29)26-28(22(30)32-24(4,5)6)20-14-9-12-18(20)17-11-7-8-13-19(17)27-16-10-15-25-27/h7-13,15-16,18,20H,14H2,1-6H3,(H,26,29)/t18-,20+/m0/s1
InChIKeyNVKDJMSQEHEPED-AZUAARDMSA-N
MW440.54 g/mol
LogP4.96
Rot. Bonds3

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate (PubChem CID 102126436) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate
PubChem CID102126436
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@@H]1CC=C[C@H]1c1ccccc1-n1cccn1
InChIInChI=1S/C24H32N4O4/c1-23(2,3)31-21(29)26-28(22(30)32-24(4,5)6)20-14-9-12-18(20)17-11-7-8-13-19(17)27-16-10-15-25-27/h7-13,15-16,18,20H,14H2,1-6H3,(H,26,29)/t18-,20+/m0/s1
InChIKeyNVKDJMSQEHEPED-AZUAARDMSA-N
XLogP4.96
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(ethoxycarbonylamino)-N-[2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate
CID 135022616
tert-butyl N-[(2-pyrazol-1-ylphenyl)methyl]carbamate
CID 63789237
tert-butyl N-[(1S,2S)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 101454176
ethyl N-[(1R,5R)-2-cyclohexylidene-5-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]-N-(ethoxycarbonylamino)carbamate
CID 102141302
propan-2-yl N-[(1R,2S)-2-[2-(1H-imidazol-2-yl)-3-[(1R,5S)-5-[propan-2-yloxycarbonyl-(propan-2-yloxycarbonylamino)amino]cyclopent-2-en-1-yl]phenyl]cyclopent-3-en-1-yl]-N-(propan-2-yloxycarbonylamino)carbamate
CID 102141300
ethyl N-(ethoxycarbonylamino)-N-[(1S)-2-(2-methoxyphenyl)cyclopent-3-en-1-yl]carbamate
CID 101427492
tert-butyl 4-[2-[(2-pyrazol-1-ylphenyl)methylcarbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
CID 56539191
ethyl N-(ethoxycarbonylamino)-N-[(1R,2S)-2-[3-[(1R,5S)-5-[ethoxycarbonyl-(ethoxycarbonylamino)amino]cyclopent-2-en-1-yl]-2-(5-methyl-1H-imidazol-2-yl)phenyl]cyclopent-3-en-1-yl]carbamate
CID 102141299
tert-butyl N-[(1R,5R)-2-benzhydrylidene-5-phenylcyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 24745411
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(2S)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate
CID 134960024
tert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate
CID 58292272
tert-butyl N-(5-chloro-2,3-difluoro-4-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate;5-chloro-2,3-difluoro-4-pyrazol-1-ylpyridine
CID 157079232

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate (CID 102126436) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate is CC(C)(C)OC(=O)NN(C(=O)OC(C)(C)C)[C@@H]1CC=C[C@H]1c1ccccc1-n1cccn1.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate?
The InChIKey is NVKDJMSQEHEPED-AZUAARDMSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-23(2,3)31-21(29)26-28(22(30)32-24(4,5)6)20-14-9-12-18(20)17-11-7-8-13-19(17)27-16-10-15-25-27/h7-13,15-16,18,20H,14H2,1-6H3,(H,26,29)/t18-,20+/m0/s1.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate has a molecular weight of 440.54 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate is sourced from PubChem (CID 102126436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).