methyl 1-(7-oxabicyclo[4.1.0]heptane-1-carbonyl)pyrrolidine-2-carboxylate

C13H19NO4 — CID 12629859

IUPACmethyl 1-(7-oxabicyclo[4.1.0]heptane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C12CCCCC1O2
InChIInChI=1S/C13H19NO4/c1-17-11(15)9-5-4-8-14(9)12(16)13-7-3-2-6-10(13)18-13/h9-10H,2-8H2,1H3
InChIKeyQWJHIXKSCXBECL-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.86
Rot. Bonds2

About methyl 1-(7-oxabicyclo[4.1.0]heptane-1-carbonyl)pyrrolidine-2-carboxylate

methyl 1-(7-oxabicyclo[4.1.0]heptane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 12629859) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 1-(7-oxabicyclo[4.1.0]heptane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(7-oxabicyclo[4.1.0]heptane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID12629859
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 1-(7-oxabicyclo[4.1.0]heptane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C12CCCCC1O2
InChIInChI=1S/C13H19NO4/c1-17-11(15)9-5-4-8-14(9)12(16)13-7-3-2-6-10(13)18-13/h9-10H,2-8H2,1H3
InChIKeyQWJHIXKSCXBECL-UHFFFAOYSA-N
XLogP0.86
TPSA59.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(3-methylpiperidine-3-carbonyl)pyrrolidine-2-carboxylate
CID 55164698
methyl 1-[1-(aminomethyl)cyclohexanecarbonyl]piperidine-2-carboxylate
CID 115437510
methyl (2S)-1-[(1R)-1-hydroxy-2,2-dimethylcyclopropanecarbonyl]pyrrolidine-2-carboxylate
CID 118482731
methyl 1-(4-ethylpiperidine-4-carbonyl)pyrrolidine-2-carboxylate
CID 63128448
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326
methyl 1-[1-(aminomethyl)cyclobutanecarbonyl]piperidine-2-carboxylate
CID 113311614
methyl 1-(morpholin-4-ylcarbamoyl)pyrrolidine-2-carboxylate
CID 110189646
methyl 1-(1-carbamothioylcyclobutanecarbonyl)piperidine-2-carboxylate
CID 115534684
methyl (2R)-1-(cyclopentanecarbonyl)piperidine-2-carboxylate
CID 79833170
methyl (2R)-1-(cyclopropanecarbonyl)piperidine-2-carboxylate
CID 79833593
methyl 1-(1-amino-3-methylcyclohexanecarbonyl)piperidine-2-carboxylate
CID 64551881
1-[[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115451249

Frequently Asked Questions

What is the IUPAC name of methyl 1-(7-oxabicyclo[4.1.0]heptane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(7-oxabicyclo[4.1.0]heptane-1-carbonyl)pyrrolidine-2-carboxylate (CID 12629859) is methyl 1-(7-oxabicyclo[4.1.0]heptane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(7-oxabicyclo[4.1.0]heptane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(7-oxabicyclo[4.1.0]heptane-1-carbonyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)C12CCCCC1O2.
What is the InChIKey of methyl 1-(7-oxabicyclo[4.1.0]heptane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is QWJHIXKSCXBECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-17-11(15)9-5-4-8-14(9)12(16)13-7-3-2-6-10(13)18-13/h9-10H,2-8H2,1H3.
What are the key properties of methyl 1-(7-oxabicyclo[4.1.0]heptane-1-carbonyl)pyrrolidine-2-carboxylate?
methyl 1-(7-oxabicyclo[4.1.0]heptane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(7-oxabicyclo[4.1.0]heptane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 12629859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).