4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate

C24H37NO8 — CID 161182407

IUPAC4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(C(=O)O)(CC1)C2.COC(=O)C12CCC(NC(=O)OC(C)(C)C)(CC1)C2
InChIInChI=1S/C14H23NO4.C10H14O4/c1-12(2,3)19-11(17)15-14-7-5-13(9-14,6-8-14)10(16)18-4;1-14-8(13)10-4-2-9(6-10,3-5-10)7(11)12/h5-9H2,1-4H3,(H,15,17);2-6H2,1H3,(H,11,12)
InChIKeyUSQHIWQXFJFTGL-UHFFFAOYSA-N
MW467.56 g/mol
LogP3.58
Rot. Bonds4

About 4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate

4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 161182407) has the molecular formula C24H37NO8 and a molecular weight of 467.56 g/mol. Its IUPAC name is 4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate
PubChem CID161182407
Molecular FormulaC24H37NO8
Molecular Weight467.56 g/mol
Exact Mass467.25
IUPAC Name4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(C(=O)O)(CC1)C2.COC(=O)C12CCC(NC(=O)OC(C)(C)C)(CC1)C2
InChIInChI=1S/C14H23NO4.C10H14O4/c1-12(2,3)19-11(17)15-14-7-5-13(9-14,6-8-14)10(16)18-4;1-14-8(13)10-4-2-9(6-10,3-5-10)7(11)12/h5-9H2,1-4H3,(H,15,17);2-6H2,1H3,(H,11,12)
InChIKeyUSQHIWQXFJFTGL-UHFFFAOYSA-N
XLogP3.58
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.1.1]hexane-1-carboxylic acid
CID 25324806
methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate
CID 155469341
tert-butyl N-(4-amino-1-bicyclo[2.2.1]heptanyl)carbamate;hydrochloride
CID 134819026
methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate
CID 163379804
tert-butyl N-[(1R,5S)-5-amino-1-bicyclo[3.2.1]octanyl]carbamate
CID 95396658
4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 23149699
3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate;3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 160590936
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[2.4]heptane-2-carboxylate
CID 129452599
(1S,4R)-3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid
CID 97036394
3,3-dimethyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylic acid
CID 102547700
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]bicyclo[2.2.2]octane-1-carboxylate
CID 118342965

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of 4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate (CID 161182407) is 4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for 4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for 4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate is COC(=O)C12CCC(C(=O)O)(CC1)C2.COC(=O)C12CCC(NC(=O)OC(C)(C)C)(CC1)C2.
What is the InChIKey of 4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is USQHIWQXFJFTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4.C10H14O4/c1-12(2,3)19-11(17)15-14-7-5-13(9-14,6-8-14)10(16)18-4;1-14-8(13)10-4-2-9(6-10,3-5-10)7(11)12/h5-9H2,1-4H3,(H,15,17);2-6H2,1H3,(H,11,12).
What are the key properties of 4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate?
4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 467.56 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonylbicyclo[2.2.1]heptane-1-carboxylic acid;methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 161182407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).