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

C23H32N2O5 — CID 101454176

IUPACtert-butyl N-[(1S,2S)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCc1ccccc1C(=O)[C@H]1C=CC[C@@H]1N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N2O5/c1-15-11-8-9-12-16(15)19(26)17-13-10-14-18(17)25(21(28)30-23(5,6)7)24-20(27)29-22(2,3)4/h8-13,17-18H,14H2,1-7H3,(H,24,27)/t17-,18-/m0/s1
InChIKeyLIDWHNBEJSPVTI-ROUUACIJSA-N
MW416.52 g/mol
LogP4.80
Rot. Bonds3

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

tert-butyl N-[(1S,2S)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 101454176) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID101454176
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Nametert-butyl N-[(1S,2S)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCc1ccccc1C(=O)[C@H]1C=CC[C@@H]1N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N2O5/c1-15-11-8-9-12-16(15)19(26)17-13-10-14-18(17)25(21(28)30-23(5,6)7)24-20(27)29-22(2,3)4/h8-13,17-18H,14H2,1-7H3,(H,24,27)/t17-,18-/m0/s1
InChIKeyLIDWHNBEJSPVTI-ROUUACIJSA-N
XLogP4.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[(1R,2S)-2-(2-pyrazol-1-ylphenyl)cyclopent-3-en-1-yl]carbamate
CID 102126436
tert-butyl N-[(2-methylbenzoyl)amino]carbamate
CID 2218283
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-[(Z)-1-(2-methylphenyl)ethylideneamino]carbamate
CID 9074489
tert-butyl N-methyl-N-[3-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]carbamate
CID 142877292
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)carbamate
CID 176836274
tert-butyl N-[4-bromo-2-fluoro-3-(2-methylbenzoyl)phenyl]carbamate
CID 177164481
tert-butyl N-(2-chlorobenzoyl)carbamate
CID 140878254
tert-butyl N-(3-methyl-2-oxocyclohexyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 11462005
tert-butyl N-[2-[2-[(2-methylbenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537173
tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 101454176) is tert-butyl N-[(1S,2S)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is Cc1ccccc1C(=O)[C@H]1C=CC[C@@H]1N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is LIDWHNBEJSPVTI-ROUUACIJSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-15-11-8-9-12-16(15)19(26)17-13-10-14-18(17)25(21(28)30-23(5,6)7)24-20(27)29-22(2,3)4/h8-13,17-18H,14H2,1-7H3,(H,24,27)/t17-,18-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[(1S,2S)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 416.52 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-(2-methylbenzoyl)cyclopent-3-en-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 101454176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).