(E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one

C14H24N2O2 — CID 144509770

IUPAC(E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one
SMILESC[C@@H]1CCCN(C(=O)/C=C/CN[C@H]2CCOC2)C1
InChIInChI=1S/C14H24N2O2/c1-12-4-3-8-16(10-12)14(17)5-2-7-15-13-6-9-18-11-13/h2,5,12-13,15H,3-4,6-11H2,1H3/b5-2+/t12-,13+/m1/s1
InChIKeyWUJVJORFSZXKPR-MHDDQSTRSA-N
MW252.36 g/mol
LogP1.18
Rot. Bonds4

About (E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one

(E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one (PubChem CID 144509770) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one
PubChem CID144509770
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name(E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one
SMILESC[C@@H]1CCCN(C(=O)/C=C/CN[C@H]2CCOC2)C1
InChIInChI=1S/C14H24N2O2/c1-12-4-3-8-16(10-12)14(17)5-2-7-15-13-6-9-18-11-13/h2,5,12-13,15H,3-4,6-11H2,1H3/b5-2+/t12-,13+/m1/s1
InChIKeyWUJVJORFSZXKPR-MHDDQSTRSA-N
XLogP1.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one with MolForge

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Related Compounds

(E)-1-(3-butan-2-ylpiperidin-1-yl)-4-(oxolan-3-ylamino)but-2-en-1-one
CID 144509486
methyl 4-[[(3R)-oxolan-3-yl]amino]but-2-enoate
CID 123363006
N-[(E)-but-2-enyl]oxolan-3-amine
CID 107899108
(Z)-4-[(3R)-3-methylpiperidin-1-yl]-4-oxobut-2-enoate
CID 2512801
(E)-1-(6-methyl-1,4-oxazepan-4-yl)but-2-en-1-one
CID 131233247
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(oxolan-3-ylamino)but-2-en-1-one
CID 71208638
(E)-4-(oxan-4-ylamino)but-2-enoic acid
CID 103239318
(E)-4-(cyclopropylamino)-1-(4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 153292232
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377
2-(cyclopropylamino)-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 93300981
(E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one
CID 147392061
2-methyl-N-(oxolan-3-yl)-1,4-oxazepane-4-carboxamide
CID 115760659

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one (CID 144509770) is (E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one is C[C@@H]1CCCN(C(=O)/C=C/CN[C@H]2CCOC2)C1.
What is the InChIKey of (E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one?
The InChIKey is WUJVJORFSZXKPR-MHDDQSTRSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-12-4-3-8-16(10-12)14(17)5-2-7-15-13-6-9-18-11-13/h2,5,12-13,15H,3-4,6-11H2,1H3/b5-2+/t12-,13+/m1/s1.
What are the key properties of (E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one?
(E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one has a molecular weight of 252.36 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-methylpiperidin-1-yl]-4-[[(3S)-oxolan-3-yl]amino]but-2-en-1-one is sourced from PubChem (CID 144509770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).