methyl 1-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclopropane-1-carboxylate

C13H19NO4 — CID 136532014

IUPACmethyl 1-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2C3CCC2CC(O)C3)CC1
InChIInChI=1S/C13H19NO4/c1-18-12(17)13(4-5-13)11(16)14-8-2-3-9(14)7-10(15)6-8/h8-10,15H,2-7H2,1H3
InChIKeySICMRQQREHRXPY-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.45
Rot. Bonds2

About methyl 1-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclopropane-1-carboxylate

methyl 1-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclopropane-1-carboxylate (PubChem CID 136532014) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 1-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclopropane-1-carboxylate
PubChem CID136532014
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 1-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)N2C3CCC2CC(O)C3)CC1
InChIInChI=1S/C13H19NO4/c1-18-12(17)13(4-5-13)11(16)14-8-2-3-9(14)7-10(15)6-8/h8-10,15H,2-7H2,1H3
InChIKeySICMRQQREHRXPY-UHFFFAOYSA-N
XLogP0.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-(1-methylcyclopentyl)methanone
CID 78993922
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-methoxypropan-1-one
CID 115635293
[1-(aminomethyl)cyclopropyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 80599028
3-hydroxy-N-methyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 78955075
(4-ethylpiperidin-4-yl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63769802
methyl 1-[(1R,5R)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl]cyclopropane-1-carboxylate
CID 100733384
(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 141143444
methyl 1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carboxylate
CID 177327179
N-ethyl-3-hydroxy-N-methyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 79160645
methyl 1-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)cyclopropane-1-carboxylate
CID 118093547
methyl 1-[4-(fluoromethyl)piperidine-1-carbonyl]cyclopropane-1-carboxylate
CID 178046652
1-[[(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115451659

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclopropane-1-carboxylate (CID 136532014) is methyl 1-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclopropane-1-carboxylate is COC(=O)C1(C(=O)N2C3CCC2CC(O)C3)CC1.
What is the InChIKey of methyl 1-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclopropane-1-carboxylate?
The InChIKey is SICMRQQREHRXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-18-12(17)13(4-5-13)11(16)14-8-2-3-9(14)7-10(15)6-8/h8-10,15H,2-7H2,1H3.
What are the key properties of methyl 1-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclopropane-1-carboxylate?
methyl 1-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclopropane-1-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 136532014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).