methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate

C15H21NO4 — CID 154729915

IUPACmethyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
SMILESCOC(=O)c1cccc([C@@H](C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21NO4/c1-10(16-14(18)20-15(2,3)4)11-7-6-8-12(9-11)13(17)19-5/h6-10H,1-5H3,(H,16,18)/t10-/m1/s1
InChIKeyLHBYVPLPLFCESM-SNVBAGLBSA-N
MW279.34 g/mol
LogP3.06
Rot. Bonds3

About methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate

methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate (PubChem CID 154729915) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
PubChem CID154729915
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
SMILESCOC(=O)c1cccc([C@@H](C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H21NO4/c1-10(16-14(18)20-15(2,3)4)11-7-6-8-12(9-11)13(17)19-5/h6-10H,1-5H3,(H,16,18)/t10-/m1/s1
InChIKeyLHBYVPLPLFCESM-SNVBAGLBSA-N
XLogP3.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate with MolForge

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Related Compounds

tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
tert-butyl N-[1-[3-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]ethyl]carbamate
CID 58070451
tert-butyl N-[(1R)-1-(3-hydroxyphenyl)ethyl]carbamate
CID 56955758
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
methyl 3-[(2R)-1-amino-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 174522525
tert-butyl N-[1-(3-acetamidophenyl)ethyl]carbamate
CID 63788679
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
tert-butyl N-[(1R)-1-[3-(trideuteriomethoxy)phenyl]ethyl]carbamate
CID 155749556
methyl 3-[1-amino-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]benzoate
CID 174449308
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The IUPAC name of methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate (CID 154729915) is methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate.
What is the SMILES notation for methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The canonical SMILES for methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate is COC(=O)c1cccc([C@@H](C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
The InChIKey is LHBYVPLPLFCESM-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(16-14(18)20-15(2,3)4)11-7-6-8-12(9-11)13(17)19-5/h6-10H,1-5H3,(H,16,18)/t10-/m1/s1.
What are the key properties of methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate?
methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate has a molecular weight of 279.34 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate is sourced from PubChem (CID 154729915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).