4-[(E)-2-chloroprop-1-enyl]-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-ethenyl-1H-pyrrole-2-carboxamide

C16H20ClN3O4 — CID 142971401

IUPAC4-[(E)-2-chloroprop-1-enyl]-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-ethenyl-1H-pyrrole-2-carboxamide
SMILESC=Cc1[nH]c(C(=O)NCC(=O)N2CC(O)C(O)C2)cc1/C=C(\C)Cl
InChIInChI=1S/C16H20ClN3O4/c1-3-11-10(4-9(2)17)5-12(19-11)16(24)18-6-15(23)20-7-13(21)14(22)8-20/h3-5,13-14,19,21-22H,1,6-8H2,2H3,(H,18,24)/b9-4+
InChIKeyYHJWJMUHSBKGGB-RUDMXATFSA-N
MW353.81 g/mol
LogP0.55
Rot. Bonds5

About 4-[(E)-2-chloroprop-1-enyl]-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-ethenyl-1H-pyrrole-2-carboxamide

4-[(E)-2-chloroprop-1-enyl]-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-ethenyl-1H-pyrrole-2-carboxamide (PubChem CID 142971401) has the molecular formula C16H20ClN3O4 and a molecular weight of 353.81 g/mol. Its IUPAC name is 4-[(E)-2-chloroprop-1-enyl]-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-ethenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[(E)-2-chloroprop-1-enyl]-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-ethenyl-1H-pyrrole-2-carboxamide
PubChem CID142971401
Molecular FormulaC16H20ClN3O4
Molecular Weight353.81 g/mol
Exact Mass353.11
IUPAC Name4-[(E)-2-chloroprop-1-enyl]-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-ethenyl-1H-pyrrole-2-carboxamide
SMILESC=Cc1[nH]c(C(=O)NCC(=O)N2CC(O)C(O)C2)cc1/C=C(\C)Cl
InChIInChI=1S/C16H20ClN3O4/c1-3-11-10(4-9(2)17)5-12(19-11)16(24)18-6-15(23)20-7-13(21)14(22)8-20/h3-5,13-14,19,21-22H,1,6-8H2,2H3,(H,18,24)/b9-4+
InChIKeyYHJWJMUHSBKGGB-RUDMXATFSA-N
XLogP0.55
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-4-[(Z)-2-aminoprop-1-enyl]-N-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]-1H-pyrrole-2-carboxamide
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N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-2-fluorobenzamide
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3-bromo-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]benzamide
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1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(methylamino)ethanone
CID 107220659
2-amino-N-[2-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-oxoethyl]acetamide
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N-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3,5-dimethylbenzamide
CID 43002406
1-[2-[(3-chlorobenzoyl)amino]acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117429
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CID 35814912
N-[2-[3-(1,1-difluoroethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)-1H-indole-2-carboxamide
CID 176993901
2-fluoro-N-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 103901184
N-[2-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-chloroprop-1-enyl]-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-ethenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[(E)-2-chloroprop-1-enyl]-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-ethenyl-1H-pyrrole-2-carboxamide (CID 142971401) is 4-[(E)-2-chloroprop-1-enyl]-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-ethenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[(E)-2-chloroprop-1-enyl]-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-ethenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[(E)-2-chloroprop-1-enyl]-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-ethenyl-1H-pyrrole-2-carboxamide is C=Cc1[nH]c(C(=O)NCC(=O)N2CC(O)C(O)C2)cc1/C=C(\C)Cl.
What is the InChIKey of 4-[(E)-2-chloroprop-1-enyl]-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-ethenyl-1H-pyrrole-2-carboxamide?
The InChIKey is YHJWJMUHSBKGGB-RUDMXATFSA-N. The full InChI is InChI=1S/C16H20ClN3O4/c1-3-11-10(4-9(2)17)5-12(19-11)16(24)18-6-15(23)20-7-13(21)14(22)8-20/h3-5,13-14,19,21-22H,1,6-8H2,2H3,(H,18,24)/b9-4+.
What are the key properties of 4-[(E)-2-chloroprop-1-enyl]-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-ethenyl-1H-pyrrole-2-carboxamide?
4-[(E)-2-chloroprop-1-enyl]-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-ethenyl-1H-pyrrole-2-carboxamide has a molecular weight of 353.81 g/mol, XLogP of 0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-chloroprop-1-enyl]-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]-5-ethenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 142971401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).