methyl (2R,3S)-3-propylaziridine-2-carboxylate

C7H13NO2 — CID 15249125

IUPACmethyl (2R,3S)-3-propylaziridine-2-carboxylate
SMILESCCC[C@@H]1N[C@H]1C(=O)OC
InChIInChI=1S/C7H13NO2/c1-3-4-5-6(8-5)7(9)10-2/h5-6,8H,3-4H2,1-2H3/t5-,6+/m0/s1
InChIKeyUCSPMVVFSWSXSE-NTSWFWBYSA-N
MW143.19 g/mol
LogP0.30
Rot. Bonds3

About methyl (2R,3S)-3-propylaziridine-2-carboxylate

methyl (2R,3S)-3-propylaziridine-2-carboxylate (PubChem CID 15249125) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is methyl (2R,3S)-3-propylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-propylaziridine-2-carboxylate
PubChem CID15249125
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Namemethyl (2R,3S)-3-propylaziridine-2-carboxylate
SMILESCCC[C@@H]1N[C@H]1C(=O)OC
InChIInChI=1S/C7H13NO2/c1-3-4-5-6(8-5)7(9)10-2/h5-6,8H,3-4H2,1-2H3/t5-,6+/m0/s1
InChIKeyUCSPMVVFSWSXSE-NTSWFWBYSA-N
XLogP0.30
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2R,6R)-2,6-dibutyl-4-hydroxypiperidine-3,5-dicarboxylate
CID 24773540
methyl (2S,4R)-2-propyl-1,3-thiazolidine-4-carboxylate
CID 101131834
methyl 3-propylcyclobutane-1-carboxylate
CID 97034582
(2R,3S)-2,3-dipropylaziridine
CID 55299742
methyl 5-propylpyrazolidine-3-carboxylate
CID 170069349
ethyl (2S,3R)-2,3-dihydroxy-3-[(2S,3R)-3-propylaziridin-2-yl]propanoate
CID 139248502
methyl 3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)piperidine-2-carboxylate
CID 71226736
methyl 4-[2-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70376540
3-tridecylaziridine-2-carboxamide
CID 13310343
methyl (2R,3S)-3-(3-ethoxy-3-oxopropyl)piperazine-2-carboxylate
CID 118359809
methyl 4-propyloxolane-3-carboxylate
CID 162735076
methyl (1R,3R,3aR,6aS)-4,6-dioxo-1-(2-phenylethyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 134949680

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-propylaziridine-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-propylaziridine-2-carboxylate (CID 15249125) is methyl (2R,3S)-3-propylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-propylaziridine-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-propylaziridine-2-carboxylate is CCC[C@@H]1N[C@H]1C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-propylaziridine-2-carboxylate?
The InChIKey is UCSPMVVFSWSXSE-NTSWFWBYSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-4-5-6(8-5)7(9)10-2/h5-6,8H,3-4H2,1-2H3/t5-,6+/m0/s1.
What are the key properties of methyl (2R,3S)-3-propylaziridine-2-carboxylate?
methyl (2R,3S)-3-propylaziridine-2-carboxylate has a molecular weight of 143.19 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-propylaziridine-2-carboxylate is sourced from PubChem (CID 15249125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).