(E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal

C24H29NO4 — CID 134835855

IUPAC(E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
SMILESCO/C(=C/C=O)[C@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H29NO4/c1-24(2)28-18-22(29-24)23(21(27-3)14-15-26)25(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h4-15,22-23H,16-18H2,1-3H3/b21-14+/t22-,23-/m1/s1
InChIKeyWKOJXOZPAZVLOZ-WHAUQKGHSA-N
MW395.50 g/mol
LogP3.94
Rot. Bonds9

About (E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal

(E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal (PubChem CID 134835855) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is (E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal.

Molecular Properties

Compound Name(E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
PubChem CID134835855
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Name(E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
SMILESCO/C(=C/C=O)[C@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H29NO4/c1-24(2)28-18-22(29-24)23(21(27-3)14-15-26)25(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h4-15,22-23H,16-18H2,1-3H3/b21-14+/t22-,23-/m1/s1
InChIKeyWKOJXOZPAZVLOZ-WHAUQKGHSA-N
XLogP3.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134836023
(1S,2R)-N,N-dibenzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-amine
CID 102426126
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine;N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine
CID 158740131
methyl (2R)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 134996745
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]hydroxylamine
CID 11425957
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339
(1R)-N,N-dibenzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-amine
CID 66573566
benzyl-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methylsulfanylpropyl]carbamic acid
CID 66953257
tert-butyl N-benzyl-N-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl]carbamate
CID 174577051
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methoxy-N-methyl-2-phenylmethoxyacetamide
CID 101470087
methyl (E,4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxybut-2-enoate
CID 11716472
tert-butyl N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]carbamate
CID 102179525

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal?
The IUPAC name of (E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal (CID 134835855) is (E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal.
What is the SMILES notation for (E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal?
The canonical SMILES for (E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal is CO/C(=C/C=O)[C@H]([C@H]1COC(C)(C)O1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal?
The InChIKey is WKOJXOZPAZVLOZ-WHAUQKGHSA-N. The full InChI is InChI=1S/C24H29NO4/c1-24(2)28-18-22(29-24)23(21(27-3)14-15-26)25(16-19-10-6-4-7-11-19)17-20-12-8-5-9-13-20/h4-15,22-23H,16-18H2,1-3H3/b21-14+/t22-,23-/m1/s1.
What are the key properties of (E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal?
(E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal has a molecular weight of 395.50 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal is sourced from PubChem (CID 134835855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).