methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate

C11H17NO3 — CID 163379804

IUPACmethyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate
SMILESCCC(=O)NC12CCC(C(=O)OC)(C1)C2
InChIInChI=1S/C11H17NO3/c1-3-8(13)12-11-5-4-10(6-11,7-11)9(14)15-2/h3-7H2,1-2H3,(H,12,13)
InChIKeyRUUBJQBQTAFMHF-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.00
Rot. Bonds3

About methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate

methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 163379804) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate
PubChem CID163379804
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate
SMILESCCC(=O)NC12CCC(C(=O)OC)(C1)C2
InChIInChI=1S/C11H17NO3/c1-3-8(13)12-11-5-4-10(6-11,7-11)9(14)15-2/h3-7H2,1-2H3,(H,12,13)
InChIKeyRUUBJQBQTAFMHF-UHFFFAOYSA-N
XLogP1.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(butoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 176774636
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
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl 4-(chloroamino)bicyclo[2.2.2]octane-1-carboxylate
CID 89033142
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[2.2.2]octane-1-carboxylate
CID 155469341
N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]propanamide
CID 146303927
methyl 4-(2-oxoethyl)bicyclo[2.2.1]heptane-1-carboxylate
CID 135392728
4-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[2.1.1]hexane-1-carboxylic acid
CID 25324806
methyl 4-aminobicyclo[2.2.2]octane-1-carboxylate;hydrochloride
CID 67216420
N-[1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]propanamide
CID 167084426
methyl 5-carbamoylbicyclo[3.3.1]nonane-1-carboxylate
CID 727235

Frequently Asked Questions

What is the IUPAC name of methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate?
The IUPAC name of methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate (CID 163379804) is methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate.
What is the SMILES notation for methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate?
The canonical SMILES for methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate is CCC(=O)NC12CCC(C(=O)OC)(C1)C2.
What is the InChIKey of methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate?
The InChIKey is RUUBJQBQTAFMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-8(13)12-11-5-4-10(6-11,7-11)9(14)15-2/h3-7H2,1-2H3,(H,12,13).
What are the key properties of methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate?
methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(propanoylamino)bicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 163379804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).