benzyl N-[1-[3-fluoro-4-(methylamino)phenyl]ethyl]carbamate;2,2-dimethylpropane;propan-2-yl formate

C26H39FN2O4 — CID 142559049

IUPACbenzyl N-[1-[3-fluoro-4-(methylamino)phenyl]ethyl]carbamate;2,2-dimethylpropane;propan-2-yl formate
SMILESCC(C)(C)C.CC(C)OC=O.CNc1ccc(C(C)NC(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C17H19FN2O2.C5H12.C4H8O2/c1-12(14-8-9-16(19-2)15(18)10-14)20-17(21)22-11-13-6-4-3-5-7-13;1-5(2,3)4;1-4(2)6-3-5/h3-10,12,19H,11H2,1-2H3,(H,20,21);1-4H3;3-4H,1-2H3
InChIKeyRNJAWVICTDTXNR-UHFFFAOYSA-N
MW462.61 g/mol
LogP6.47
Rot. Bonds7

About benzyl N-[1-[3-fluoro-4-(methylamino)phenyl]ethyl]carbamate;2,2-dimethylpropane;propan-2-yl formate

benzyl N-[1-[3-fluoro-4-(methylamino)phenyl]ethyl]carbamate;2,2-dimethylpropane;propan-2-yl formate (PubChem CID 142559049) has the molecular formula C26H39FN2O4 and a molecular weight of 462.61 g/mol. Its IUPAC name is benzyl N-[1-[3-fluoro-4-(methylamino)phenyl]ethyl]carbamate;2,2-dimethylpropane;propan-2-yl formate.

Molecular Properties

Compound Namebenzyl N-[1-[3-fluoro-4-(methylamino)phenyl]ethyl]carbamate;2,2-dimethylpropane;propan-2-yl formate
PubChem CID142559049
Molecular FormulaC26H39FN2O4
Molecular Weight462.61 g/mol
Exact Mass462.29
IUPAC Namebenzyl N-[1-[3-fluoro-4-(methylamino)phenyl]ethyl]carbamate;2,2-dimethylpropane;propan-2-yl formate
SMILESCC(C)(C)C.CC(C)OC=O.CNc1ccc(C(C)NC(=O)OCc2ccccc2)cc1F
InChIInChI=1S/C17H19FN2O2.C5H12.C4H8O2/c1-12(14-8-9-16(19-2)15(18)10-14)20-17(21)22-11-13-6-4-3-5-7-13;1-5(2,3)4;1-4(2)6-3-5/h3-10,12,19H,11H2,1-2H3,(H,20,21);1-4H3;3-4H,1-2H3
InChIKeyRNJAWVICTDTXNR-UHFFFAOYSA-N
XLogP6.47
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
benzyl N-[(2S)-1-[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propan-2-yl]carbamate
CID 58748895
(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 91182663
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
benzyl N-[1-[(2-methylpropan-2-yl)oxy]propan-2-yl]carbamate;formic acid
CID 143574648
benzyl N-[(2R)-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl]carbamate
CID 89155610
benzyl N-[1-(4-carbonochloridoyl-2-fluorophenyl)ethyl]carbamate
CID 22120504
benzyl N-[2-[(2-methylpropan-2-yl)oxy]pentan-3-yl]carbamate
CID 22951368
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309299
[(2R)-1-[3-fluoro-4-(2-hydroxyethylamino)anilino]-3-(phenylmethoxycarbonylamino)propan-2-yl] formate
CID 89083095

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[3-fluoro-4-(methylamino)phenyl]ethyl]carbamate;2,2-dimethylpropane;propan-2-yl formate?
The IUPAC name of benzyl N-[1-[3-fluoro-4-(methylamino)phenyl]ethyl]carbamate;2,2-dimethylpropane;propan-2-yl formate (CID 142559049) is benzyl N-[1-[3-fluoro-4-(methylamino)phenyl]ethyl]carbamate;2,2-dimethylpropane;propan-2-yl formate.
What is the SMILES notation for benzyl N-[1-[3-fluoro-4-(methylamino)phenyl]ethyl]carbamate;2,2-dimethylpropane;propan-2-yl formate?
The canonical SMILES for benzyl N-[1-[3-fluoro-4-(methylamino)phenyl]ethyl]carbamate;2,2-dimethylpropane;propan-2-yl formate is CC(C)(C)C.CC(C)OC=O.CNc1ccc(C(C)NC(=O)OCc2ccccc2)cc1F.
What is the InChIKey of benzyl N-[1-[3-fluoro-4-(methylamino)phenyl]ethyl]carbamate;2,2-dimethylpropane;propan-2-yl formate?
The InChIKey is RNJAWVICTDTXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O2.C5H12.C4H8O2/c1-12(14-8-9-16(19-2)15(18)10-14)20-17(21)22-11-13-6-4-3-5-7-13;1-5(2,3)4;1-4(2)6-3-5/h3-10,12,19H,11H2,1-2H3,(H,20,21);1-4H3;3-4H,1-2H3.
What are the key properties of benzyl N-[1-[3-fluoro-4-(methylamino)phenyl]ethyl]carbamate;2,2-dimethylpropane;propan-2-yl formate?
benzyl N-[1-[3-fluoro-4-(methylamino)phenyl]ethyl]carbamate;2,2-dimethylpropane;propan-2-yl formate has a molecular weight of 462.61 g/mol, XLogP of 6.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[3-fluoro-4-(methylamino)phenyl]ethyl]carbamate;2,2-dimethylpropane;propan-2-yl formate is sourced from PubChem (CID 142559049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).