methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate

C13H15NO4 — CID 1086797

IUPACmethyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2CCCO2)cc1
InChIInChI=1S/C13H15NO4/c1-17-13(16)9-4-6-10(7-5-9)14-12(15)11-3-2-8-18-11/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyNCHIMWLZKWSCKT-LLVKDONJSA-N
MW249.27 g/mol
LogP1.59
Rot. Bonds3

About methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate

methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate (PubChem CID 1086797) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate
PubChem CID1086797
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H]2CCCO2)cc1
InChIInChI=1S/C13H15NO4/c1-17-13(16)9-4-6-10(7-5-9)14-12(15)11-3-2-8-18-11/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m1/s1
InChIKeyNCHIMWLZKWSCKT-LLVKDONJSA-N
XLogP1.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(4-tert-butylphenyl)oxolane-2-carboxamide
CID 8779725
N-phenyloxolane-2-carboxamide
CID 3453643
(2S)-N-[4-(dimethylamino)phenyl]oxolane-2-carboxamide
CID 40572409
N-(4-benzoylphenyl)oxolane-2-carboxamide
CID 11839657
N-[4-(trifluoromethoxy)phenyl]oxolane-2-carboxamide
CID 4878412
(2S)-N-(6-methoxy-3-pyridinyl)oxolane-2-carboxamide
CID 34666491
(2S)-N-(3,5-dimethoxyphenyl)oxolane-2-carboxamide
CID 9096652
N-(4-anilinophenyl)oxolane-2-carboxamide
CID 4690010
N-[4-[[2-(methylamino)acetyl]amino]phenyl]oxolane-2-carboxamide
CID 119711447
N-[4-(3,5-dimethylanilino)phenyl]oxolane-2-carboxamide
CID 112986386
(2S)-N-[4-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 1245791
N-[4-(bromomethyl)phenyl]oxolane-2-carboxamide
CID 114310850

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate (CID 1086797) is methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H]2CCCO2)cc1.
What is the InChIKey of methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate?
The InChIKey is NCHIMWLZKWSCKT-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15NO4/c1-17-13(16)9-4-6-10(7-5-9)14-12(15)11-3-2-8-18-11/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m1/s1.
What are the key properties of methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate?
methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate has a molecular weight of 249.27 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-oxolane-2-carbonyl]amino]benzoate is sourced from PubChem (CID 1086797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).