(2E,3E)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-ethylidene-4-hydroxyhexa-3,5-dien-1-one;ethane

C14H24N2O2 — CID 142049065

IUPAC(2E,3E)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-ethylidene-4-hydroxyhexa-3,5-dien-1-one;ethane
SMILESC=C/C(O)=C\C(=C/C)C(=O)N1CC[C@H](N)C1.CC
InChIInChI=1S/C12H18N2O2.C2H6/c1-3-9(7-11(15)4-2)12(16)14-6-5-10(13)8-14;1-2/h3-4,7,10,15H,2,5-6,8,13H2,1H3;1-2H3/b9-3+,11-7+;/t10-;/m0./s1
InChIKeyPTERJPDIHOYIDP-GLTYKBAPSA-N
MW252.36 g/mol
LogP2.15
Rot. Bonds3

About (2E,3E)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-ethylidene-4-hydroxyhexa-3,5-dien-1-one;ethane

(2E,3E)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-ethylidene-4-hydroxyhexa-3,5-dien-1-one;ethane (PubChem CID 142049065) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is (2E,3E)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-ethylidene-4-hydroxyhexa-3,5-dien-1-one;ethane.

Molecular Properties

Compound Name(2E,3E)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-ethylidene-4-hydroxyhexa-3,5-dien-1-one;ethane
PubChem CID142049065
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name(2E,3E)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-ethylidene-4-hydroxyhexa-3,5-dien-1-one;ethane
SMILESC=C/C(O)=C\C(=C/C)C(=O)N1CC[C@H](N)C1.CC
InChIInChI=1S/C12H18N2O2.C2H6/c1-3-9(7-11(15)4-2)12(16)14-6-5-10(13)8-14;1-2/h3-4,7,10,15H,2,5-6,8,13H2,1H3;1-2H3/b9-3+,11-7+;/t10-;/m0./s1
InChIKeyPTERJPDIHOYIDP-GLTYKBAPSA-N
XLogP2.15
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-aminopyrrolidine-1-carboxylic acid
CID 15336894
1-(3-aminopiperidin-1-yl)prop-2-en-1-one;fluoromethane
CID 172623481
1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen
CID 144771107
1-(3-aminoazepan-1-yl)prop-2-en-1-one
CID 155149074
1-[(3R)-3-aminopyrrolidin-1-yl]ethanone;dihydrochloride
CID 154577426
ethyl 2-(3-aminopyrrolidin-1-yl)-2-oxoacetate
CID 62068517
(3S)-3-aminopyrrolidine-1-carboxamide
CID 59841091
(4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one
CID 81469862
2-[(3-aminopyrrolidine-1-carbonyl)-methylamino]propanoic acid
CID 62637046
(Z)-2-amino-3-[(3R)-3-aminopyrrolidin-1-yl]-3-methoxyprop-2-enoic acid
CID 163494265
1-[(2E)-2-ethenylpenta-2,4-dienoyl]pyrrolidine-3-carboxylic acid
CID 144839908
1-(3-aminopiperidin-1-yl)-2-methylprop-2-en-1-one
CID 123753405

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-ethylidene-4-hydroxyhexa-3,5-dien-1-one;ethane?
The IUPAC name of (2E,3E)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-ethylidene-4-hydroxyhexa-3,5-dien-1-one;ethane (CID 142049065) is (2E,3E)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-ethylidene-4-hydroxyhexa-3,5-dien-1-one;ethane.
What is the SMILES notation for (2E,3E)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-ethylidene-4-hydroxyhexa-3,5-dien-1-one;ethane?
The canonical SMILES for (2E,3E)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-ethylidene-4-hydroxyhexa-3,5-dien-1-one;ethane is C=C/C(O)=C\C(=C/C)C(=O)N1CC[C@H](N)C1.CC.
What is the InChIKey of (2E,3E)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-ethylidene-4-hydroxyhexa-3,5-dien-1-one;ethane?
The InChIKey is PTERJPDIHOYIDP-GLTYKBAPSA-N. The full InChI is InChI=1S/C12H18N2O2.C2H6/c1-3-9(7-11(15)4-2)12(16)14-6-5-10(13)8-14;1-2/h3-4,7,10,15H,2,5-6,8,13H2,1H3;1-2H3/b9-3+,11-7+;/t10-;/m0./s1.
What are the key properties of (2E,3E)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-ethylidene-4-hydroxyhexa-3,5-dien-1-one;ethane?
(2E,3E)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-ethylidene-4-hydroxyhexa-3,5-dien-1-one;ethane has a molecular weight of 252.36 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-ethylidene-4-hydroxyhexa-3,5-dien-1-one;ethane is sourced from PubChem (CID 142049065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).