azane;methyl 1-methyl-3-[(E)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]pyrrole-2-carboxylate

C18H31N3O4 — CID 172761738

IUPACazane;methyl 1-methyl-3-[(E)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(/C=C/C(NC(=O)OC(C)(C)C)C(C)C)ccn1C.N
InChIInChI=1S/C18H28N2O4.H3N/c1-12(2)14(19-17(22)24-18(3,4)5)9-8-13-10-11-20(6)15(13)16(21)23-7;/h8-12,14H,1-7H3,(H,19,22);1H3/b9-8+;
InChIKeyXSXNEKLRPFLUBD-HRNDJLQDSA-N
MW353.46 g/mol
LogP3.54
Rot. Bonds5

About azane;methyl 1-methyl-3-[(E)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]pyrrole-2-carboxylate

azane;methyl 1-methyl-3-[(E)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]pyrrole-2-carboxylate (PubChem CID 172761738) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is azane;methyl 1-methyl-3-[(E)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameazane;methyl 1-methyl-3-[(E)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]pyrrole-2-carboxylate
PubChem CID172761738
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Nameazane;methyl 1-methyl-3-[(E)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(/C=C/C(NC(=O)OC(C)(C)C)C(C)C)ccn1C.N
InChIInChI=1S/C18H28N2O4.H3N/c1-12(2)14(19-17(22)24-18(3,4)5)9-8-13-10-11-20(6)15(13)16(21)23-7;/h8-12,14H,1-7H3,(H,19,22);1H3/b9-8+;
InChIKeyXSXNEKLRPFLUBD-HRNDJLQDSA-N
XLogP3.54
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze azane;methyl 1-methyl-3-[(E)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(E)-2-methylhex-4-en-3-yl]carbamate
CID 15936517
[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] benzoate
CID 10088199
tert-butyl N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 545985
tert-butyl N-[(E,3S)-1-(benzenesulfonyl)-4-methylpent-1-en-3-yl]carbamate
CID 70063311
methyl 1-methyl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrrole-2-carboxylate
CID 135385431
tert-butyl N-[(E,3S)-2,6-dimethyl-8-oxonon-4-en-3-yl]carbamate
CID 10062387
tert-butyl N-[(2S)-1-(4-methoxyphenyl)imino-3-methylbutan-2-yl]carbamate
CID 15675085
tert-butyl N-[(E,3S)-6-(benzylcarbamoyl)-2,7-dimethyloct-4-en-3-yl]carbamate
CID 10834164
ethyl (E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 10084564
[(E,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enyl] acetate
CID 10333402
dimethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrole-2,3-dicarboxylate
CID 142336707
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 154729915

Frequently Asked Questions

What is the IUPAC name of azane;methyl 1-methyl-3-[(E)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]pyrrole-2-carboxylate?
The IUPAC name of azane;methyl 1-methyl-3-[(E)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]pyrrole-2-carboxylate (CID 172761738) is azane;methyl 1-methyl-3-[(E)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]pyrrole-2-carboxylate.
What is the SMILES notation for azane;methyl 1-methyl-3-[(E)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]pyrrole-2-carboxylate?
The canonical SMILES for azane;methyl 1-methyl-3-[(E)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]pyrrole-2-carboxylate is COC(=O)c1c(/C=C/C(NC(=O)OC(C)(C)C)C(C)C)ccn1C.N.
What is the InChIKey of azane;methyl 1-methyl-3-[(E)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]pyrrole-2-carboxylate?
The InChIKey is XSXNEKLRPFLUBD-HRNDJLQDSA-N. The full InChI is InChI=1S/C18H28N2O4.H3N/c1-12(2)14(19-17(22)24-18(3,4)5)9-8-13-10-11-20(6)15(13)16(21)23-7;/h8-12,14H,1-7H3,(H,19,22);1H3/b9-8+;.
What are the key properties of azane;methyl 1-methyl-3-[(E)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]pyrrole-2-carboxylate?
azane;methyl 1-methyl-3-[(E)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]pyrrole-2-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;methyl 1-methyl-3-[(E)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-enyl]pyrrole-2-carboxylate is sourced from PubChem (CID 172761738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).