(4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one

C10H16N2O — CID 81469862

IUPAC(4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=CC(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C10H16N2O/c1-2-3-4-5-10(13)12-7-6-9(11)8-12/h2-5,9H,6-8,11H2,1H3/b3-2+,5-4?/t9-/m1/s1
InChIKeyXUUGWEUOPVEHPN-WXANQOIYSA-N
MW180.25 g/mol
LogP0.68
Rot. Bonds2

About (4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one

(4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one (PubChem CID 81469862) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is (4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one
PubChem CID81469862
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name(4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one
SMILESC/C=C/C=CC(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C10H16N2O/c1-2-3-4-5-10(13)12-7-6-9(11)8-12/h2-5,9H,6-8,11H2,1H3/b3-2+,5-4?/t9-/m1/s1
InChIKeyXUUGWEUOPVEHPN-WXANQOIYSA-N
XLogP0.68
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Nigragillin
CID 71454343
1-(2,5-Dimethylpiperazin-1-yl)hexa-2,4-dien-1-one
CID 77052214
(R)-1-(3-Aminopyrrolidin-1-yl)prop-2-en-1-one
CID 94339940
1-[(3S,4S)-4-aminopyrrolidin-3-yl]-5-fluoropyridin-2-one
CID 66693163
1-(4-Aminopyrrolidin-3-yl)-5-fluoropyridin-2-one
CID 66693164
1-[(3R,4R)-4-aminopyrrolidin-3-yl]-5-fluoropyridin-2-one
CID 66693165
1-[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]-3-(propan-2-ylamino)pyridin-2-one
CID 137449082
1-[(3S)-1-(2-fluoroethyl)pyrrolidin-3-yl]-3-(propan-2-ylamino)pyridin-2-one
CID 137449101
N-(4-fluoro-1-methylpyrrolidin-3-yl)prop-2-enamide
CID 155030598
(E)-4-(3-fluoropyrrolidin-1-yl)-N-propan-2-ylbut-2-enamide
CID 162375531
1-(2-Aminopropyl)-2,5-dihydro-1h-pyrrol-2-one
CID 129741937
N-[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
CID 154872121

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one?
The IUPAC name of (4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one (CID 81469862) is (4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one.
What is the SMILES notation for (4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one?
The canonical SMILES for (4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one is C/C=C/C=CC(=O)N1CC[C@@H](N)C1.
What is the InChIKey of (4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one?
The InChIKey is XUUGWEUOPVEHPN-WXANQOIYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-2-3-4-5-10(13)12-7-6-9(11)8-12/h2-5,9H,6-8,11H2,1H3/b3-2+,5-4?/t9-/m1/s1.
What are the key properties of (4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one?
(4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one has a molecular weight of 180.25 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one is sourced from PubChem (CID 81469862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).