1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylate

C27H36N2O10 — CID 158095708

IUPAC1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OCc2ccco2)CCCCC1.O=C(NC1(C(=O)O)CCCCC1)OCc1ccco1
InChIInChI=1S/C14H19NO5.C13H17NO5/c1-18-12(16)14(7-3-2-4-8-14)15-13(17)20-10-11-6-5-9-19-11;15-11(16)13(6-2-1-3-7-13)14-12(17)19-9-10-5-4-8-18-10/h5-6,9H,2-4,7-8,10H2,1H3,(H,15,17);4-5,8H,1-3,6-7,9H2,(H,14,17)(H,15,16)
InChIKeyFOQCGUBYQUKPFL-UHFFFAOYSA-N
MW548.59 g/mol
LogP4.68
Rot. Bonds8

About 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylate

1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylate (PubChem CID 158095708) has the molecular formula C27H36N2O10 and a molecular weight of 548.59 g/mol. Its IUPAC name is 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
PubChem CID158095708
Molecular FormulaC27H36N2O10
Molecular Weight548.59 g/mol
Exact Mass548.24
IUPAC Name1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OCc2ccco2)CCCCC1.O=C(NC1(C(=O)O)CCCCC1)OCc1ccco1
InChIInChI=1S/C14H19NO5.C13H17NO5/c1-18-12(16)14(7-3-2-4-8-14)15-13(17)20-10-11-6-5-9-19-11;15-11(16)13(6-2-1-3-7-13)14-12(17)19-9-10-5-4-8-18-10/h5-6,9H,2-4,7-8,10H2,1H3,(H,15,17);4-5,8H,1-3,6-7,9H2,(H,14,17)(H,15,16)
InChIKeyFOQCGUBYQUKPFL-UHFFFAOYSA-N
XLogP4.68
TPSA166.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-aminocyclohexane-1-carboxylate;methyl 1-[[furan-2-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylate
CID 161049648
1-(furan-2-ylmethylamino)cycloheptane-1-carboxylic acid
CID 114990379
furan-2-ylmethyl N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl]cyclohexyl]carbamate;furan-2-ylmethyl N-[1-[[(2S)-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclohexyl]carbamate
CID 161101792
1-[[furan-2-ylmethyl(methyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 61197524
1-[1-(furan-2-yl)propan-2-ylamino]cyclopentane-1-carboxylic acid
CID 114990407
1-[[furan-2-ylmethyl(methyl)carbamoyl]amino]cyclobutane-1-carboxylic acid
CID 81163076
furan-2-ylmethyl 1-[[3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate
CID 143101772
1-(ethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 24699851
methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 21303770
methyl 1-[3-(2-aminophenyl)propanoylamino]cycloheptane-1-carboxylate
CID 120608576
2-trimethylsilylethyl 1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 23252917
methyl 1-[(2-aminobenzoyl)amino]cyclohexane-1-carboxylate
CID 139798702

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The IUPAC name of 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylate (CID 158095708) is 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)OCc2ccco2)CCCCC1.O=C(NC1(C(=O)O)CCCCC1)OCc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The InChIKey is FOQCGUBYQUKPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5.C13H17NO5/c1-18-12(16)14(7-3-2-4-8-14)15-13(17)20-10-11-6-5-9-19-11;15-11(16)13(6-2-1-3-7-13)14-12(17)19-9-10-5-4-8-18-10/h5-6,9H,2-4,7-8,10H2,1H3,(H,15,17);4-5,8H,1-3,6-7,9H2,(H,14,17)(H,15,16).
What are the key properties of 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylate?
1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylate has a molecular weight of 548.59 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;methyl 1-(furan-2-ylmethoxycarbonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 158095708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).