methyl N-(2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-yl)carbamate

C10H13NO4 — CID 15569863

IUPACmethyl N-(2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-yl)carbamate
SMILESCOC(=O)NC1C(=O)OC2C=CCCC21
InChIInChI=1S/C10H13NO4/c1-14-10(13)11-8-6-4-2-3-5-7(6)15-9(8)12/h3,5-8H,2,4H2,1H3,(H,11,13)
InChIKeyHENWUASESAETGZ-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.60
Rot. Bonds1

About methyl N-(2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-yl)carbamate

methyl N-(2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-yl)carbamate (PubChem CID 15569863) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl N-(2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-yl)carbamate
PubChem CID15569863
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namemethyl N-(2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-yl)carbamate
SMILESCOC(=O)NC1C(=O)OC2C=CCCC21
InChIInChI=1S/C10H13NO4/c1-14-10(13)11-8-6-4-2-3-5-7(6)15-9(8)12/h3,5-8H,2,4H2,1H3,(H,11,13)
InChIKeyHENWUASESAETGZ-UHFFFAOYSA-N
XLogP0.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,3aS,6aS)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-3-carboxylate
CID 102120158
methyl (3S,3aS,7aR)-3-hydroxy-2-oxo-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 101008082
methyl N-[1-cyclopent-2-en-1-yl-2-(methoxyamino)-2-oxoethyl]carbamate
CID 10105166
methyl N-(5-oxooxolan-2-yl)carbamate
CID 10511146
methyl N-[(3S,4R)-4-ethenyl-2-oxooxan-3-yl]carbamate
CID 15698830
methyl N-[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]carbamate
CID 101432003
(3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one
CID 101022900
(3S,3aR,7aS)-3-methyl-3a,6,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 101160107
methyl 2-cyclopent-2-en-1-yl-2-phenylacetate
CID 10775105
dimethyl 12-oxatricyclo[7.2.1.02,7]dodec-5-ene-11,11-dicarboxylate
CID 102368823
methyl 2-hydroxycyclohept-3-ene-1-carboxylate
CID 57434799
ethyl (3aR,7aR)-2-methyl-3a,4,5,7a-tetrahydro-1-benzofuran-3-carboxylate
CID 15514811

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-yl)carbamate?
The IUPAC name of methyl N-(2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-yl)carbamate (CID 15569863) is methyl N-(2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-yl)carbamate.
What is the SMILES notation for methyl N-(2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-yl)carbamate?
The canonical SMILES for methyl N-(2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-yl)carbamate is COC(=O)NC1C(=O)OC2C=CCCC21.
What is the InChIKey of methyl N-(2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-yl)carbamate?
The InChIKey is HENWUASESAETGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-14-10(13)11-8-6-4-2-3-5-7(6)15-9(8)12/h3,5-8H,2,4H2,1H3,(H,11,13).
What are the key properties of methyl N-(2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-yl)carbamate?
methyl N-(2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-yl)carbamate has a molecular weight of 211.22 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-yl)carbamate is sourced from PubChem (CID 15569863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).