methyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C18H25NO4 — CID 19011439

IUPACmethyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESC=C(Cc1ccccc1)CN(CC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-14(11-15-9-7-6-8-10-15)12-19(13-16(20)22-5)17(21)23-18(2,3)4/h6-10H,1,11-13H2,2-5H3
InChIKeyCSBAZTVAWOTTRI-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.20
Rot. Bonds6

About methyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

methyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 19011439) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID19011439
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namemethyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESC=C(Cc1ccccc1)CN(CC(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO4/c1-14(11-15-9-7-6-8-10-15)12-19(13-16(20)22-5)17(21)23-18(2,3)4/h6-10H,1,11-13H2,2-5H3
InChIKeyCSBAZTVAWOTTRI-UHFFFAOYSA-N
XLogP3.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[3-(bromomethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 131722439
methyl (3S,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dideuteriobutanoate
CID 136864367
methyl 2-[(2-amino-3-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 139401086
methyl 2-[benzyl-[2-[2-methylbutan-2-yloxycarbonyl(2-oxopropyl)amino]acetyl]amino]acetate
CID 143150981
2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylacetyl)amino]acetic acid
CID 11109126
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365
methyl 2-[benzyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 59710144
tert-butyl (2S)-3-benzyl-2-[(2-methoxy-2-oxoethyl)amino]but-3-enoate
CID 57104157
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 11221897
tert-butyl N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]carbamate
CID 10742955

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of methyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 19011439) is methyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for methyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is C=C(Cc1ccccc1)CN(CC(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is CSBAZTVAWOTTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-14(11-15-9-7-6-8-10-15)12-19(13-16(20)22-5)17(21)23-18(2,3)4/h6-10H,1,11-13H2,2-5H3.
What are the key properties of methyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
methyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 319.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-benzylprop-2-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 19011439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).