tert-butyl N-tert-butyliminocarbamate;carbon dioxide;ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;(1S)-1-phenylethanol

C40H54N4O9 — CID 159264256

IUPACtert-butyl N-tert-butyliminocarbamate;carbon dioxide;ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;(1S)-1-phenylethanol
SMILESCC(C)(C)/N=N/C(=O)OC(C)(C)C.CCOC(=O)c1ccc[nH]1.CCOC(=O)c1cccn1[C@H](C)c1ccccc1.C[C@H](O)c1ccccc1.O=C=O
InChIInChI=1S/C15H17NO2.C9H18N2O2.C8H10O.C7H9NO2.CO2/c1-3-18-15(17)14-10-7-11-16(14)12(2)13-8-5-4-6-9-13;1-8(2,3)11-10-7(12)13-9(4,5)6;1-7(9)8-5-3-2-4-6-8;1-2-10-7(9)6-4-3-5-8-6;2-1-3/h4-12H,3H2,1-2H3;1-6H3;2-7,9H,1H3;3-5,8H,2H2,1H3;/b;11-10+;;;/t12-;;7-;;/m1.0../s1
InChIKeyKWXAEDJVSOYLMD-GPLMNSKVSA-N
MW734.89 g/mol
LogP8.79
Rot. Bonds7

About tert-butyl N-tert-butyliminocarbamate;carbon dioxide;ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;(1S)-1-phenylethanol

tert-butyl N-tert-butyliminocarbamate;carbon dioxide;ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;(1S)-1-phenylethanol (PubChem CID 159264256) has the molecular formula C40H54N4O9 and a molecular weight of 734.89 g/mol. Its IUPAC name is tert-butyl N-tert-butyliminocarbamate;carbon dioxide;ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;(1S)-1-phenylethanol.

Molecular Properties

Compound Nametert-butyl N-tert-butyliminocarbamate;carbon dioxide;ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;(1S)-1-phenylethanol
PubChem CID159264256
Molecular FormulaC40H54N4O9
Molecular Weight734.89 g/mol
Exact Mass734.39
IUPAC Nametert-butyl N-tert-butyliminocarbamate;carbon dioxide;ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;(1S)-1-phenylethanol
SMILESCC(C)(C)/N=N/C(=O)OC(C)(C)C.CCOC(=O)c1ccc[nH]1.CCOC(=O)c1cccn1[C@H](C)c1ccccc1.C[C@H](O)c1ccccc1.O=C=O
InChIInChI=1S/C15H17NO2.C9H18N2O2.C8H10O.C7H9NO2.CO2/c1-3-18-15(17)14-10-7-11-16(14)12(2)13-8-5-4-6-9-13;1-8(2,3)11-10-7(12)13-9(4,5)6;1-7(9)8-5-3-2-4-6-8;1-2-10-7(9)6-4-3-5-8-6;2-1-3/h4-12H,3H2,1-2H3;1-6H3;2-7,9H,1H3;3-5,8H,2H2,1H3;/b;11-10+;;;/t12-;;7-;;/m1.0../s1
InChIKeyKWXAEDJVSOYLMD-GPLMNSKVSA-N
XLogP8.79
TPSA178.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.89
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyliminocarbamate;carbon dioxide;ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;(1S)-1-phenylethanol?
The IUPAC name of tert-butyl N-tert-butyliminocarbamate;carbon dioxide;ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;(1S)-1-phenylethanol (CID 159264256) is tert-butyl N-tert-butyliminocarbamate;carbon dioxide;ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;(1S)-1-phenylethanol.
What is the SMILES notation for tert-butyl N-tert-butyliminocarbamate;carbon dioxide;ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;(1S)-1-phenylethanol?
The canonical SMILES for tert-butyl N-tert-butyliminocarbamate;carbon dioxide;ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;(1S)-1-phenylethanol is CC(C)(C)/N=N/C(=O)OC(C)(C)C.CCOC(=O)c1ccc[nH]1.CCOC(=O)c1cccn1[C@H](C)c1ccccc1.C[C@H](O)c1ccccc1.O=C=O.
What is the InChIKey of tert-butyl N-tert-butyliminocarbamate;carbon dioxide;ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;(1S)-1-phenylethanol?
The InChIKey is KWXAEDJVSOYLMD-GPLMNSKVSA-N. The full InChI is InChI=1S/C15H17NO2.C9H18N2O2.C8H10O.C7H9NO2.CO2/c1-3-18-15(17)14-10-7-11-16(14)12(2)13-8-5-4-6-9-13;1-8(2,3)11-10-7(12)13-9(4,5)6;1-7(9)8-5-3-2-4-6-8;1-2-10-7(9)6-4-3-5-8-6;2-1-3/h4-12H,3H2,1-2H3;1-6H3;2-7,9H,1H3;3-5,8H,2H2,1H3;/b;11-10+;;;/t12-;;7-;;/m1.0../s1.
What are the key properties of tert-butyl N-tert-butyliminocarbamate;carbon dioxide;ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;(1S)-1-phenylethanol?
tert-butyl N-tert-butyliminocarbamate;carbon dioxide;ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;(1S)-1-phenylethanol has a molecular weight of 734.89 g/mol, XLogP of 8.79, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyliminocarbamate;carbon dioxide;ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;(1S)-1-phenylethanol is sourced from PubChem (CID 159264256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).