3-O-tert-butyl 1-O-(2-chloroethyl) 2-(1H-pyrrol-2-yl)propanedioate

C13H18ClNO4 — CID 10016938

IUPAC3-O-tert-butyl 1-O-(2-chloroethyl) 2-(1H-pyrrol-2-yl)propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OCCCl)c1ccc[nH]1
InChIInChI=1S/C13H18ClNO4/c1-13(2,3)19-12(17)10(9-5-4-7-15-9)11(16)18-8-6-14/h4-5,7,10,15H,6,8H2,1-3H3
InChIKeyXUGIOYGDWSPIPF-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.22
Rot. Bonds5

About 3-O-tert-butyl 1-O-(2-chloroethyl) 2-(1H-pyrrol-2-yl)propanedioate

3-O-tert-butyl 1-O-(2-chloroethyl) 2-(1H-pyrrol-2-yl)propanedioate (PubChem CID 10016938) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-(2-chloroethyl) 2-(1H-pyrrol-2-yl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-(2-chloroethyl) 2-(1H-pyrrol-2-yl)propanedioate
PubChem CID10016938
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name3-O-tert-butyl 1-O-(2-chloroethyl) 2-(1H-pyrrol-2-yl)propanedioate
SMILESCC(C)(C)OC(=O)C(C(=O)OCCCl)c1ccc[nH]1
InChIInChI=1S/C13H18ClNO4/c1-13(2,3)19-12(17)10(9-5-4-7-15-9)11(16)18-8-6-14/h4-5,7,10,15H,6,8H2,1-3H3
InChIKeyXUGIOYGDWSPIPF-UHFFFAOYSA-N
XLogP2.22
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(1H-pyrrol-2-yl)ethyl]cyclohexane-1-carboxylic acid
CID 91095888
tert-butyl 4-[(1R)-1-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 97175641
tert-butyl 4-[2-[(1R)-1-(1H-pyrrol-2-yl)ethoxy]ethyl]piperidine-1-carboxylate
CID 97175994
4-O-tert-butyl 1-O-methyl 2-(3-aminophenyl)-3-(1H-pyrrol-2-yl)butanedioate
CID 91009183
1,5-dichloro-2,4-bis(1H-pyrrol-2-yl)pentan-3-one
CID 174516218
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
methyl (3S)-3-amino-2,2-dimethyl-3-(1H-pyrrol-2-yl)propanoate
CID 171240203
diethyl 2-[bis(1H-pyrrol-2-yl)methyl]propanedioate
CID 86039346
9-O-tert-butyl 1-O-ethyl 7-oxo-3-(1H-pyrrol-2-yl)nonanedioate
CID 57223565
3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-thiophen-2-ylpropanoic acid
CID 20544905
ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate
CID 171240215
ethyl 2,3-dihydroxy-3-(1H-pyrrol-2-yl)propanoate
CID 171867443

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-(2-chloroethyl) 2-(1H-pyrrol-2-yl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-(2-chloroethyl) 2-(1H-pyrrol-2-yl)propanedioate (CID 10016938) is 3-O-tert-butyl 1-O-(2-chloroethyl) 2-(1H-pyrrol-2-yl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-(2-chloroethyl) 2-(1H-pyrrol-2-yl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-(2-chloroethyl) 2-(1H-pyrrol-2-yl)propanedioate is CC(C)(C)OC(=O)C(C(=O)OCCCl)c1ccc[nH]1.
What is the InChIKey of 3-O-tert-butyl 1-O-(2-chloroethyl) 2-(1H-pyrrol-2-yl)propanedioate?
The InChIKey is XUGIOYGDWSPIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-13(2,3)19-12(17)10(9-5-4-7-15-9)11(16)18-8-6-14/h4-5,7,10,15H,6,8H2,1-3H3.
What are the key properties of 3-O-tert-butyl 1-O-(2-chloroethyl) 2-(1H-pyrrol-2-yl)propanedioate?
3-O-tert-butyl 1-O-(2-chloroethyl) 2-(1H-pyrrol-2-yl)propanedioate has a molecular weight of 287.74 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-(2-chloroethyl) 2-(1H-pyrrol-2-yl)propanedioate is sourced from PubChem (CID 10016938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).