methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate

C10H13NO3 — CID 83915744

IUPACmethyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate
SMILESCOC(=O)C1Cc2occc2C(N)C1
InChIInChI=1S/C10H13NO3/c1-13-10(12)6-4-8(11)7-2-3-14-9(7)5-6/h2-3,6,8H,4-5,11H2,1H3
InChIKeySOVUMBJMAWKPPG-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.01
Rot. Bonds1

About methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate

methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate (PubChem CID 83915744) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate
PubChem CID83915744
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate
SMILESCOC(=O)C1Cc2occc2C(N)C1
InChIInChI=1S/C10H13NO3/c1-13-10(12)6-4-8(11)7-2-3-14-9(7)5-6/h2-3,6,8H,4-5,11H2,1H3
InChIKeySOVUMBJMAWKPPG-UHFFFAOYSA-N
XLogP1.01
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-amino-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 13318364
methyl (2S,4S)-4-amino-6-chloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 54204420
methyl (2S,4S)-4-amino-7,8-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 54027113
methyl (2R,4S)-4-amino-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 70448716
methyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate
CID 12514934
trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate
CID 129411840
(4S,6S)-6-(trifluoromethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 97036495
methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate
CID 11310068
methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate
CID 102368825
trans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate
CID 124676324
methyl (3S)-1-[(3-methoxycarbonylfuran-2-yl)methyl]piperidine-3-carboxylate
CID 79038546
methyl (2R,4S)-4-amino-5-oxooxolane-2-carboxylate
CID 45082294

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate?
The IUPAC name of methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate (CID 83915744) is methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate.
What is the SMILES notation for methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate?
The canonical SMILES for methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate is COC(=O)C1Cc2occc2C(N)C1.
What is the InChIKey of methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate?
The InChIKey is SOVUMBJMAWKPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-13-10(12)6-4-8(11)7-2-3-14-9(7)5-6/h2-3,6,8H,4-5,11H2,1H3.
What are the key properties of methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate?
methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate is sourced from PubChem (CID 83915744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).