tert-butyl 5-[(1Z)-1-(5-formyl-4,4-dimethyl-3H-pyrrol-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

C20H28N2O3 — CID 164677307

IUPACtert-butyl 5-[(1Z)-1-(5-formyl-4,4-dimethyl-3H-pyrrol-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESC/C(=C1\CC(C)(C)C(C=O)=N1)c1[nH]c(C(=O)OC(C)(C)C)c(C)c1C
InChIInChI=1S/C20H28N2O3/c1-11-12(2)17(18(24)25-19(4,5)6)22-16(11)13(3)14-9-20(7,8)15(10-23)21-14/h10,22H,9H2,1-8H3/b14-13-
InChIKeyYHFZDLSNEMSAIB-YPKPFQOOSA-N
MW344.46 g/mol
LogP4.39
Rot. Bonds3

About tert-butyl 5-[(1Z)-1-(5-formyl-4,4-dimethyl-3H-pyrrol-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate

tert-butyl 5-[(1Z)-1-(5-formyl-4,4-dimethyl-3H-pyrrol-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 164677307) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl 5-[(1Z)-1-(5-formyl-4,4-dimethyl-3H-pyrrol-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(1Z)-1-(5-formyl-4,4-dimethyl-3H-pyrrol-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID164677307
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nametert-butyl 5-[(1Z)-1-(5-formyl-4,4-dimethyl-3H-pyrrol-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
SMILESC/C(=C1\CC(C)(C)C(C=O)=N1)c1[nH]c(C(=O)OC(C)(C)C)c(C)c1C
InChIInChI=1S/C20H28N2O3/c1-11-12(2)17(18(24)25-19(4,5)6)22-16(11)13(3)14-9-20(7,8)15(10-23)21-14/h10,22H,9H2,1-8H3/b14-13-
InChIKeyYHFZDLSNEMSAIB-YPKPFQOOSA-N
XLogP4.39
TPSA71.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-oxooxolan-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11427589
tert-butyl 5-[(1Z)-1-(4,4-dimethyl-5-sulfanylidenepyrrolidin-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 101133049
tert-butyl 5-[(E)-(4,4-dimethyl-5-methylideneoxolan-2-ylidene)-phenylmethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11682639
tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2825670
tert-butyl 4-(2,2-dimethylpropanoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11076809
2-[3,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]acetic acid;ethane;ethyl formate
CID 143553288
tert-butyl 5-formyl-1H-imidazole-2-carboxylate
CID 23057850
tert-butyl 5-[(Z)-(3,3-dimethyl-5-oxooxolan-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrole-2-carboxylate
CID 10620473
4-ethyl-2-formyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrole-3-carboxylic acid
CID 86609514
tert-butyl 4-diethoxyphosphoryl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 177083245
tert-butyl 4-(3-methoxy-3-oxopropyl)-5-[2-[3-(3-methoxy-3-oxopropyl)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrrol-2-yl]ethenyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 85293939
2-O-tert-butyl 4-O-methyl 3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylate
CID 87678336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(1Z)-1-(5-formyl-4,4-dimethyl-3H-pyrrol-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(1Z)-1-(5-formyl-4,4-dimethyl-3H-pyrrol-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate (CID 164677307) is tert-butyl 5-[(1Z)-1-(5-formyl-4,4-dimethyl-3H-pyrrol-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(1Z)-1-(5-formyl-4,4-dimethyl-3H-pyrrol-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(1Z)-1-(5-formyl-4,4-dimethyl-3H-pyrrol-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is C/C(=C1\CC(C)(C)C(C=O)=N1)c1[nH]c(C(=O)OC(C)(C)C)c(C)c1C.
What is the InChIKey of tert-butyl 5-[(1Z)-1-(5-formyl-4,4-dimethyl-3H-pyrrol-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is YHFZDLSNEMSAIB-YPKPFQOOSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-11-12(2)17(18(24)25-19(4,5)6)22-16(11)13(3)14-9-20(7,8)15(10-23)21-14/h10,22H,9H2,1-8H3/b14-13-.
What are the key properties of tert-butyl 5-[(1Z)-1-(5-formyl-4,4-dimethyl-3H-pyrrol-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate?
tert-butyl 5-[(1Z)-1-(5-formyl-4,4-dimethyl-3H-pyrrol-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(1Z)-1-(5-formyl-4,4-dimethyl-3H-pyrrol-2-ylidene)ethyl]-3,4-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 164677307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).