methyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C18H25NO4 — CID 24787371

IUPACmethyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCOC(=O)/C(=C/[C@H]1COC(C)(C)O1)CN(C)Cc1ccccc1
InChIInChI=1S/C18H25NO4/c1-18(2)22-13-16(23-18)10-15(17(20)21-4)12-19(3)11-14-8-6-5-7-9-14/h5-10,16H,11-13H2,1-4H3/b15-10+/t16-/m0/s1
InChIKeyXLACUODMAGQQEP-KMPOOHAWSA-N
MW319.40 g/mol
LogP2.37
Rot. Bonds6

About methyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

methyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 24787371) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID24787371
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namemethyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCOC(=O)/C(=C/[C@H]1COC(C)(C)O1)CN(C)Cc1ccccc1
InChIInChI=1S/C18H25NO4/c1-18(2)22-13-16(23-18)10-15(17(20)21-4)12-19(3)11-14-8-6-5-7-9-14/h5-10,16H,11-13H2,1-4H3/b15-10+/t16-/m0/s1
InChIKeyXLACUODMAGQQEP-KMPOOHAWSA-N
XLogP2.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2-[[benzyl(methyl)amino]methyl]but-2-enoate
CID 10799648
benzyl (Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10015565
(E)-4-[benzyl(methyl)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134836023
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylidene]butanoic acid
CID 77212160
(E,4S)-4-(dibenzylamino)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxybut-2-enal
CID 134835855
1-[benzyl(methyl)amino]-5-(2,2-dimethyl-1,3-dioxolan-4-yl)pentan-2-ol
CID 59601516
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
CID 42642786
ethyl (2E)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-7-(4-methoxyphenyl)heptanoate
CID 102260088
methyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-phenylpentanoate
CID 10892135
(4S)-2,2-dimethyl-4-[(E)-5-phenylpent-1-enyl]-1,3-dioxolane
CID 11172648
methyl (Z,4S,5R)-5-acetamido-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxy-4-phenylmethoxypent-2-enoate
CID 11080038
methyl N-[2-[benzyl(methyl)amino]acetyl]carbamate
CID 8900979

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 24787371) is methyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is COC(=O)/C(=C/[C@H]1COC(C)(C)O1)CN(C)Cc1ccccc1.
What is the InChIKey of methyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is XLACUODMAGQQEP-KMPOOHAWSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2)22-13-16(23-18)10-15(17(20)21-4)12-19(3)11-14-8-6-5-7-9-14/h5-10,16H,11-13H2,1-4H3/b15-10+/t16-/m0/s1.
What are the key properties of methyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
methyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 319.40 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[[benzyl(methyl)amino]methyl]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 24787371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).