acetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium

C12H17NO3Y-2 — CID 58101913

IUPACacetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium
SMILES[CH2-]C=O.[CH2-]c1ccn(C(=O)OC(C)(C)C)c1.[Y]
InChIInChI=1S/C10H14NO2.C2H3O.Y/c1-8-5-6-11(7-8)9(12)13-10(2,3)4;1-2-3;/h5-7H,1H2,2-4H3;2H,1H2;/q2*-1;
InChIKeyHINSQXCCXVYHGB-UHFFFAOYSA-N
MW312.18 g/mol
LogP2.47
Rot. Bonds

About acetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium

acetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium (PubChem CID 58101913) has the molecular formula C12H17NO3Y-2 and a molecular weight of 312.18 g/mol. Its IUPAC name is acetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium.

Molecular Properties

Compound Nameacetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium
PubChem CID58101913
Molecular FormulaC12H17NO3Y-2
Molecular Weight312.18 g/mol
Exact Mass312.03
IUPAC Nameacetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium
SMILES[CH2-]C=O.[CH2-]c1ccn(C(=O)OC(C)(C)C)c1.[Y]
InChIInChI=1S/C10H14NO2.C2H3O.Y/c1-8-5-6-11(7-8)9(12)13-10(2,3)4;1-2-3;/h5-7H,1H2,2-4H3;2H,1H2;/q2*-1;
InChIKeyHINSQXCCXVYHGB-UHFFFAOYSA-N
XLogP2.47
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(hydroxymethyl)pyrrole-1-carboxylate
CID 10821751
[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-3-yl]boronic acid
CID 18450544
tert-butyl 3-(methanesulfonamido)pyrrole-1-carboxylate
CID 175545079
tert-butyl 3-thiophen-3-ylpyrrole-1-carboxylate
CID 59745641
tert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate
CID 139932788
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 2,7-diformylcarbazole-9-carboxylate
CID 10829746
tert-butyl 3-(2,3-dimethylbenzoyl)pyrrole-1-carboxylate
CID 177195726
tert-butyl pyrido[3,4-b]indole-2-carboxylate
CID 143173317
tert-butyl 6-(3-hydroxyprop-1-enyl)indole-1-carboxylate
CID 66891568
tert-butyl 7-formyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58277799
tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate
CID 19970899

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium?
The IUPAC name of acetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium (CID 58101913) is acetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium.
What is the SMILES notation for acetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium?
The canonical SMILES for acetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium is [CH2-]C=O.[CH2-]c1ccn(C(=O)OC(C)(C)C)c1.[Y].
What is the InChIKey of acetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium?
The InChIKey is HINSQXCCXVYHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO2.C2H3O.Y/c1-8-5-6-11(7-8)9(12)13-10(2,3)4;1-2-3;/h5-7H,1H2,2-4H3;2H,1H2;/q2*-1;.
What are the key properties of acetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium?
acetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium has a molecular weight of 312.18 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;tert-butyl 3-methanidylpyrrole-1-carboxylate;yttrium is sourced from PubChem (CID 58101913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).