methyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate

C14H15NO4 — CID 170171178

IUPACmethyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(NC(=O)Oc3ccccc3)(C1)C2
InChIInChI=1S/C14H15NO4/c1-18-11(16)13-7-14(8-13,9-13)15-12(17)19-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,17)
InChIKeyMUHBZTOVLUDPQC-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.87
Rot. Bonds3

About methyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 170171178) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is methyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID170171178
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Namemethyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(NC(=O)Oc3ccccc3)(C1)C2
InChIInChI=1S/C14H15NO4/c1-18-11(16)13-7-14(8-13,9-13)15-12(17)19-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,17)
InChIKeyMUHBZTOVLUDPQC-UHFFFAOYSA-N
XLogP1.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate (CID 170171178) is methyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(NC(=O)Oc3ccccc3)(C1)C2.
What is the InChIKey of methyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is MUHBZTOVLUDPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-18-11(16)13-7-14(8-13,9-13)15-12(17)19-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,17).
What are the key properties of methyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(phenoxycarbonylamino)bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 170171178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).