methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate

C18H16N2O5 — CID 94103965

IUPACmethyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C18H16N2O5/c1-24-18(23)20-13-8-6-12(7-9-13)19-16(21)15-10-11-4-2-3-5-14(11)17(22)25-15/h2-9,15H,10H2,1H3,(H,19,21)(H,20,23)/t15-/m1/s1
InChIKeyPUWIBGXSEYLXNA-OAHLLOKOSA-N
MW340.34 g/mol
LogP2.59
Rot. Bonds3

About methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate

methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate (PubChem CID 94103965) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
PubChem CID94103965
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Namemethyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C18H16N2O5/c1-24-18(23)20-13-8-6-12(7-9-13)19-16(21)15-10-11-4-2-3-5-14(11)17(22)25-15/h2-9,15H,10H2,1H3,(H,19,21)(H,20,23)/t15-/m1/s1
InChIKeyPUWIBGXSEYLXNA-OAHLLOKOSA-N
XLogP2.59
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate with MolForge

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Related Compounds

(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 43024623
(3S)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2146555
ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate
CID 753360
2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate
CID 7389724
(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172705
[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate
CID 7379013
(3S)-N-(2-methoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 753364
(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589594
cyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate
CID 5262568

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate (CID 94103965) is methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate is COC(=O)Nc1ccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1.
What is the InChIKey of methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate?
The InChIKey is PUWIBGXSEYLXNA-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-24-18(23)20-13-8-6-12(7-9-13)19-16(21)15-10-11-4-2-3-5-14(11)17(22)25-15/h2-9,15H,10H2,1H3,(H,19,21)(H,20,23)/t15-/m1/s1.
What are the key properties of methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate?
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate has a molecular weight of 340.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 94103965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).