3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one

C15H20N4O2 — CID 154756977

IUPAC3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=C(C1CC1)C1CC1)N1CCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C15H20N4O2/c20-14(7-12(10-1-2-10)11-3-4-11)19-6-5-15(21,9-19)13-8-16-18-17-13/h7-8,10-11,21H,1-6,9H2,(H,16,17,18)
InChIKeyCIUZWVCMQJZEDW-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.97
Rot. Bonds4

About 3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one

3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 154756977) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID154756977
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=C(C1CC1)C1CC1)N1CCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C15H20N4O2/c20-14(7-12(10-1-2-10)11-3-4-11)19-6-5-15(21,9-19)13-8-16-18-17-13/h7-8,10-11,21H,1-6,9H2,(H,16,17,18)
InChIKeyCIUZWVCMQJZEDW-UHFFFAOYSA-N
XLogP0.97
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one (CID 154756977) is 3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one is O=C(C=C(C1CC1)C1CC1)N1CCC(O)(c2cn[nH]n2)C1.
What is the InChIKey of 3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is CIUZWVCMQJZEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c20-14(7-12(10-1-2-10)11-3-4-11)19-6-5-15(21,9-19)13-8-16-18-17-13/h7-8,10-11,21H,1-6,9H2,(H,16,17,18).
What are the key properties of 3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one?
3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 288.35 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dicyclopropyl-1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154756977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).