N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide

C17H22N2O2 — CID 162976381

IUPACN-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)N[C@H]2CCN3CCC[C@@H]23)cc1
InChIInChI=1S/C17H22N2O2/c1-21-14-7-4-13(5-8-14)6-9-17(20)18-15-10-12-19-11-2-3-16(15)19/h4-9,15-16H,2-3,10-12H2,1H3,(H,18,20)/t15-,16-/m0/s1
InChIKeySBFIICJNXKHXND-HOTGVXAUSA-N
MW286.38 g/mol
LogP2.06
Rot. Bonds4

About N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide

N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 162976381) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID162976381
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC NameN-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)N[C@H]2CCN3CCC[C@@H]23)cc1
InChIInChI=1S/C17H22N2O2/c1-21-14-7-4-13(5-8-14)6-9-17(20)18-15-10-12-19-11-2-3-16(15)19/h4-9,15-16H,2-3,10-12H2,1H3,(H,18,20)/t15-,16-/m0/s1
InChIKeySBFIICJNXKHXND-HOTGVXAUSA-N
XLogP2.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 123929068
(E)-N-[(8S,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-3-phenylprop-2-enamide
CID 138380557
N-(2-hydroxycyclohexyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 76941549
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267
(E)-N-[2-(hydroxymethyl)cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 103860266
(E)-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6952792
(E)-3-(4-methoxyphenyl)-N-[(3S)-piperidin-3-yl]prop-2-enamide
CID 103866686
N-(3-hydroxycyclobutyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 77104857
(E)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide
CID 75362671
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide
CID 71895462
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516

Frequently Asked Questions

What is the IUPAC name of N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 162976381) is N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)N[C@H]2CCN3CCC[C@@H]23)cc1.
What is the InChIKey of N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is SBFIICJNXKHXND-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-21-14-7-4-13(5-8-14)6-9-17(20)18-15-10-12-19-11-2-3-16(15)19/h4-9,15-16H,2-3,10-12H2,1H3,(H,18,20)/t15-,16-/m0/s1.
What are the key properties of N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide?
N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 286.38 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 162976381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).