(E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid

C13H20N2O5 — CID 60951820

IUPAC(E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCC(C(=O)NCCCO)CC1
InChIInChI=1S/C13H20N2O5/c16-9-1-6-14-13(20)10-4-7-15(8-5-10)11(17)2-3-12(18)19/h2-3,10,16H,1,4-9H2,(H,14,20)(H,18,19)/b3-2+
InChIKeyRQCCAYYYLALGFO-NSCUHMNNSA-N
MW284.31 g/mol
LogP-0.64
Rot. Bonds6

About (E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid

(E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 60951820) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is (E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID60951820
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name(E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCC(C(=O)NCCCO)CC1
InChIInChI=1S/C13H20N2O5/c16-9-1-6-14-13(20)10-4-7-15(8-5-10)11(17)2-3-12(18)19/h2-3,10,16H,1,4-9H2,(H,14,20)(H,18,19)/b3-2+
InChIKeyRQCCAYYYLALGFO-NSCUHMNNSA-N
XLogP-0.64
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[4-(butylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 60948862
1-acetyl-N-(3-hydroxypropyl)piperidine-4-carboxamide
CID 43392702
3-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-3-oxopropanoic acid
CID 55049640
1-[1-(aminomethyl)cyclopropanecarbonyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide
CID 115452950
1-butanoyl-N-(3-hydroxypropyl)piperidine-4-carboxamide
CID 61059999
1-(1-aminocyclobutanecarbonyl)-N-(3-hydroxypropyl)piperidine-4-carboxamide
CID 81172556
1-(1-aminocyclopentanecarbonyl)-N-(3-hydroxypropyl)piperidine-4-carboxamide
CID 60954087
N-(3-hydroxypropyl)-1-[2-(propan-2-ylamino)acetyl]piperidine-4-carboxamide
CID 60953607
1-[(2S)-2-aminopropanoyl]-N-(3-hydroxypropyl)piperidine-4-carboxamide
CID 93376438
N-(3-hydroxypropyl)cyclopentanecarboxamide
CID 43392689
1-(3-amino-2-methylpropanoyl)-N-(3-hydroxypropyl)piperidine-4-carboxamide
CID 62668727
N-(3-hydroxypropyl)-1-(2,2,3,3-tetrafluoropropanoyl)piperidine-4-carboxamide
CID 103801707

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid (CID 60951820) is (E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CCC(C(=O)NCCCO)CC1.
What is the InChIKey of (E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is RQCCAYYYLALGFO-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H20N2O5/c16-9-1-6-14-13(20)10-4-7-15(8-5-10)11(17)2-3-12(18)19/h2-3,10,16H,1,4-9H2,(H,14,20)(H,18,19)/b3-2+.
What are the key properties of (E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid?
(E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 284.31 g/mol, XLogP of -0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(3-hydroxypropylcarbamoyl)piperidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60951820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).