2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate

C22H33N3O4 — CID 56528525

IUPAC2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate
SMILESCCCC(=O)N1CCCC1C(=O)OCCC1CCCCN1C(=O)c1cccn1C
InChIInChI=1S/C22H33N3O4/c1-3-8-20(26)25-15-7-11-19(25)22(28)29-16-12-17-9-4-5-14-24(17)21(27)18-10-6-13-23(18)2/h6,10,13,17,19H,3-5,7-9,11-12,14-16H2,1-2H3
InChIKeyTVYGEWCUQYOOBI-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.74
Rot. Bonds7

About 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate

2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate (PubChem CID 56528525) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate
PubChem CID56528525
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate
SMILESCCCC(=O)N1CCCC1C(=O)OCCC1CCCCN1C(=O)c1cccn1C
InChIInChI=1S/C22H33N3O4/c1-3-8-20(26)25-15-7-11-19(25)22(28)29-16-12-17-9-4-5-14-24(17)21(27)18-10-6-13-23(18)2/h6,10,13,17,19H,3-5,7-9,11-12,14-16H2,1-2H3
InChIKeyTVYGEWCUQYOOBI-UHFFFAOYSA-N
XLogP2.74
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3,5-dichlorobenzoate
CID 56528622
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 56528564
methyl (2S)-1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 101252038
methyl 1-(1-methylpyrrole-2-carbonyl)pyrrolidine-2-carboxylate
CID 43409912
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899755
[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 164631850
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-(2-chloro-6-fluorophenyl)acetate
CID 75493926
(1-methylpyrrol-2-yl)-[(2S)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 97084722
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-benzothiophene-2-carboxylate
CID 56528514
(2R)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 28741403
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetate
CID 56528580
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 56528532

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate?
The IUPAC name of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate (CID 56528525) is 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate.
What is the SMILES notation for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate?
The canonical SMILES for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate is CCCC(=O)N1CCCC1C(=O)OCCC1CCCCN1C(=O)c1cccn1C.
What is the InChIKey of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate?
The InChIKey is TVYGEWCUQYOOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-3-8-20(26)25-15-7-11-19(25)22(28)29-16-12-17-9-4-5-14-24(17)21(27)18-10-6-13-23(18)2/h6,10,13,17,19H,3-5,7-9,11-12,14-16H2,1-2H3.
What are the key properties of 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate?
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]ethyl 1-butanoylpyrrolidine-2-carboxylate is sourced from PubChem (CID 56528525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).