N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]prop-2-enamide

C18H23NO3 — CID 11185702

IUPACN-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ccccc1)[C@@H](C=C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H23NO3/c1-5-15(16-13-21-18(3,4)22-16)19(17(20)6-2)12-14-10-8-7-9-11-14/h5-11,15-16H,1-2,12-13H2,3-4H3/t15-,16+/m0/s1
InChIKeyLJLCEPUIZPAHHX-JKSUJKDBSA-N
MW301.39 g/mol
LogP2.91
Rot. Bonds6

About N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]prop-2-enamide

N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]prop-2-enamide (PubChem CID 11185702) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]prop-2-enamide.

Molecular Properties

Compound NameN-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]prop-2-enamide
PubChem CID11185702
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC NameN-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ccccc1)[C@@H](C=C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H23NO3/c1-5-15(16-13-21-18(3,4)22-16)19(17(20)6-2)12-14-10-8-7-9-11-14/h5-11,15-16H,1-2,12-13H2,3-4H3/t15-,16+/m0/s1
InChIKeyLJLCEPUIZPAHHX-JKSUJKDBSA-N
XLogP2.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(1R,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-enyl]-2,2,2-trifluoroacetamide
CID 134881147
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3aS,4R,6aR)-5-benzyl-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 11345972
1-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-3-isocyano-6-phenyl-4-(trifluoromethyl)pyridin-2-one
CID 59098999
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10540497
N-benzyl-N-[(1R)-1-[(4R,5S)-5-[(1E)-buta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine
CID 10733249
(2E,4E)-1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]hexa-2,4-dien-1-one
CID 10912624
(3aS,4S,6R,6aR)-5-benzyl-4-ethenyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10989425
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine
CID 11065282
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine
CID 11076292
(2S)-1-benzyl-4-methoxy-2-[(2R,3R)-2-methyl-1,4-dioxaspiro[4.5]decan-3-yl]-2,3-dihydropyridin-6-one
CID 14133093
1'-benzylspiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-quinoline]-2'-one
CID 14846971

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]prop-2-enamide?
The IUPAC name of N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]prop-2-enamide (CID 11185702) is N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]prop-2-enamide.
What is the SMILES notation for N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]prop-2-enamide?
The canonical SMILES for N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]prop-2-enamide is C=CC(=O)N(Cc1ccccc1)[C@@H](C=C)[C@H]1COC(C)(C)O1.
What is the InChIKey of N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]prop-2-enamide?
The InChIKey is LJLCEPUIZPAHHX-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H23NO3/c1-5-15(16-13-21-18(3,4)22-16)19(17(20)6-2)12-14-10-8-7-9-11-14/h5-11,15-16H,1-2,12-13H2,3-4H3/t15-,16+/m0/s1.
What are the key properties of N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]prop-2-enamide?
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]prop-2-enamide has a molecular weight of 301.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]prop-2-enamide is sourced from PubChem (CID 11185702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).