methyl 1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]cyclopropane-1-carboxylate

C11H15NO4 — CID 170676472

IUPACmethyl 1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2C[C@@H]3C[C@H]2CO3)CC1
InChIInChI=1S/C11H15NO4/c1-15-10(14)11(2-3-11)9(13)12-5-8-4-7(12)6-16-8/h7-8H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeySDLAHKCMLWKWBV-YUMQZZPRSA-N
MW225.24 g/mol
LogP-0.06
Rot. Bonds2

About methyl 1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]cyclopropane-1-carboxylate

methyl 1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]cyclopropane-1-carboxylate (PubChem CID 170676472) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl 1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]cyclopropane-1-carboxylate
PubChem CID170676472
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namemethyl 1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2C[C@@H]3C[C@H]2CO3)CC1
InChIInChI=1S/C11H15NO4/c1-15-10(14)11(2-3-11)9(13)12-5-8-4-7(12)6-16-8/h7-8H,2-6H2,1H3/t7-,8-/m0/s1
InChIKeySDLAHKCMLWKWBV-YUMQZZPRSA-N
XLogP-0.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]cyclopropane-1-carboxylate (CID 170676472) is methyl 1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]cyclopropane-1-carboxylate is COC(=O)C1(C(=O)N2C[C@@H]3C[C@H]2CO3)CC1.
What is the InChIKey of methyl 1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]cyclopropane-1-carboxylate?
The InChIKey is SDLAHKCMLWKWBV-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H15NO4/c1-15-10(14)11(2-3-11)9(13)12-5-8-4-7(12)6-16-8/h7-8H,2-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of methyl 1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]cyclopropane-1-carboxylate?
methyl 1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]cyclopropane-1-carboxylate has a molecular weight of 225.24 g/mol, XLogP of -0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 170676472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).