tert-butyl 2-(3-chloropropyl)-2-formyl-3H-pyrrole-1-carboxylate

C13H20ClNO3 — CID 155680513

IUPACtert-butyl 2-(3-chloropropyl)-2-formyl-3H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CCC1(C=O)CCCCl
InChIInChI=1S/C13H20ClNO3/c1-12(2,3)18-11(17)15-9-5-7-13(15,10-16)6-4-8-14/h5,9-10H,4,6-8H2,1-3H3
InChIKeyPSRKFKQTLDQDJX-UHFFFAOYSA-N
MW273.76 g/mol
LogP3.10
Rot. Bonds4

About tert-butyl 2-(3-chloropropyl)-2-formyl-3H-pyrrole-1-carboxylate

tert-butyl 2-(3-chloropropyl)-2-formyl-3H-pyrrole-1-carboxylate (PubChem CID 155680513) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is tert-butyl 2-(3-chloropropyl)-2-formyl-3H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-chloropropyl)-2-formyl-3H-pyrrole-1-carboxylate
PubChem CID155680513
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Nametert-butyl 2-(3-chloropropyl)-2-formyl-3H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CCC1(C=O)CCCCl
InChIInChI=1S/C13H20ClNO3/c1-12(2,3)18-11(17)15-9-5-7-13(15,10-16)6-4-8-14/h5,9-10H,4,6-8H2,1-3H3
InChIKeyPSRKFKQTLDQDJX-UHFFFAOYSA-N
XLogP3.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-ethyl-2-formylpyrrolidine-1-carboxylate
CID 130067790
tert-butyl 2-formyl-2-(2-oxoethyl)pyrrolidine-1-carboxylate
CID 143508321
1-O-tert-butyl 2-O-methyl 2-(3-chloropropyl)-3,4-dihydroxypyrrolidine-1,2-dicarboxylate
CID 170357054
tert-butyl (2R)-2-(3-chloropropyl)-2-cyanopyrrolidine-1-carboxylate
CID 124580118
1-O-tert-butyl 2-O-ethyl 2-(3-chloropropyl)-3-(difluoromethylidene)pyrrolidine-1,2-dicarboxylate
CID 178027274
tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate
CID 135078235
3-O-tert-butyl 2-O-methyl (1S,5R)-2-(3-chloropropyl)-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 176778277
tert-butyl 2-formyloxy-2,3-dihydropyrrole-1-carboxylate
CID 174840532
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
tert-butyl 4-(chloromethyl)-4-hydroxy-2,3-dihydropyridine-1-carboxylate
CID 102125858
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
tert-butyl 4-formyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 130743558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-chloropropyl)-2-formyl-3H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-chloropropyl)-2-formyl-3H-pyrrole-1-carboxylate (CID 155680513) is tert-butyl 2-(3-chloropropyl)-2-formyl-3H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-chloropropyl)-2-formyl-3H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-chloropropyl)-2-formyl-3H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C=CCC1(C=O)CCCCl.
What is the InChIKey of tert-butyl 2-(3-chloropropyl)-2-formyl-3H-pyrrole-1-carboxylate?
The InChIKey is PSRKFKQTLDQDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3/c1-12(2,3)18-11(17)15-9-5-7-13(15,10-16)6-4-8-14/h5,9-10H,4,6-8H2,1-3H3.
What are the key properties of tert-butyl 2-(3-chloropropyl)-2-formyl-3H-pyrrole-1-carboxylate?
tert-butyl 2-(3-chloropropyl)-2-formyl-3H-pyrrole-1-carboxylate has a molecular weight of 273.76 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-chloropropyl)-2-formyl-3H-pyrrole-1-carboxylate is sourced from PubChem (CID 155680513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).