tert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate

C18H26N2O4 — CID 155409911

IUPACtert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
SMILESC=Cc1ccccc1C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)OC
InChIInChI=1S/C18H26N2O4/c1-7-13-10-8-9-11-14(13)12-15(16(21)20(5)23-6)19-17(22)24-18(2,3)4/h7-11,15H,1,12H2,2-6H3,(H,19,22)/t15-/m0/s1
InChIKeyNOOJVDRVYXDDIE-HNNXBMFYSA-N
MW334.42 g/mol
LogP2.79
Rot. Bonds6

About tert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 155409911) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID155409911
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Nametert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
SMILESC=Cc1ccccc1C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)OC
InChIInChI=1S/C18H26N2O4/c1-7-13-10-8-9-11-14(13)12-15(16(21)20(5)23-6)19-17(22)24-18(2,3)4/h7-11,15H,1,12H2,2-6H3,(H,19,22)/t15-/m0/s1
InChIKeyNOOJVDRVYXDDIE-HNNXBMFYSA-N
XLogP2.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-3-(2-cyanophenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 11121161
tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate
CID 59799807
tert-butyl N-[1-[methoxy(methyl)amino]-1-oxo-3-(4-prop-2-enoxyphenyl)propan-2-yl]carbamate
CID 134396974
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549
tert-butyl N-[(2R)-1-[methoxy(methyl)amino]-1-oxo-3-[1-(3-phenylprop-2-enyl)indol-3-yl]propan-2-yl]carbamate
CID 139980529
(2R)-3-[2-(dimethylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155920846
tert-butyl N-[(2S)-3-(4-fluorophenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate;(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 162237928
tert-butyl N-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 86754680
tert-butyl 3-[(2S)-3-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pyrazole-1-carboxylate
CID 162695906
tert-butyl N-[(2S)-4-hydroxy-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate
CID 10858271
(2R)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 122211576

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate (CID 155409911) is tert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate is C=Cc1ccccc1C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)OC.
What is the InChIKey of tert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is NOOJVDRVYXDDIE-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-7-13-10-8-9-11-14(13)12-15(16(21)20(5)23-6)19-17(22)24-18(2,3)4/h7-11,15H,1,12H2,2-6H3,(H,19,22)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 334.42 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 155409911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).