(E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one

C16H26N2O — CID 66855972

IUPAC(E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
SMILESCC1=C(/C=C/C(=O)N2CC[C@H](N)C2)C(C)(C)CCC1
InChIInChI=1S/C16H26N2O/c1-12-5-4-9-16(2,3)14(12)6-7-15(19)18-10-8-13(17)11-18/h6-7,13H,4-5,8-11,17H2,1-3H3/b7-6+/t13-/m0/s1
InChIKeyXIMMISMZIPQNIX-YBJDMEARSA-N
MW262.40 g/mol
LogP2.63
Rot. Bonds2

About (E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one

(E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one (PubChem CID 66855972) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is (E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
PubChem CID66855972
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name(E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
SMILESCC1=C(/C=C/C(=O)N2CC[C@H](N)C2)C(C)(C)CCC1
InChIInChI=1S/C16H26N2O/c1-12-5-4-9-16(2,3)14(12)6-7-15(19)18-10-8-13(17)11-18/h6-7,13H,4-5,8-11,17H2,1-3H3/b7-6+/t13-/m0/s1
InChIKeyXIMMISMZIPQNIX-YBJDMEARSA-N
XLogP2.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl] carbamate
CID 66857335
[1-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]pyrrolidin-3-yl]carbamic acid
CID 75307497
2-ethynyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]piperazine-1-carboxamide
CID 91300019
(E)-1-(4-propylpiperazin-1-yl)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one
CID 66857276
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
1-methyl-4-[3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoyl]-1,4-diazepan-1-ium-1-carboxylic acid
CID 66856194
(2E,4E,6E,8E)-1-(4-hydroxypiperidin-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
CID 56673340
(2E,4E,6E,8E)-3,7-dimethyl-1-(4-piperidin-1-ylpiperidin-1-yl)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-one
CID 71529092
5-hydroxy-1-(2,6,6-trimethylcyclohexen-1-yl)hex-1-en-3-one
CID 71336953
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-methylsulfanylprop-2-en-1-one
CID 131234158
(E)-3-(3,3-dideuterio-2,6,6-trimethylcyclohexen-1-yl)-1-piperazin-1-ylprop-2-en-1-one
CID 87180865
(4E)-1-[(3R)-3-aminopyrrolidin-1-yl]hexa-2,4-dien-1-one
CID 81469862

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one (CID 66855972) is (E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one is CC1=C(/C=C/C(=O)N2CC[C@H](N)C2)C(C)(C)CCC1.
What is the InChIKey of (E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
The InChIKey is XIMMISMZIPQNIX-YBJDMEARSA-N. The full InChI is InChI=1S/C16H26N2O/c1-12-5-4-9-16(2,3)14(12)6-7-15(19)18-10-8-13(17)11-18/h6-7,13H,4-5,8-11,17H2,1-3H3/b7-6+/t13-/m0/s1.
What are the key properties of (E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one?
(E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one has a molecular weight of 262.40 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-en-1-one is sourced from PubChem (CID 66855972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).