methyl (2S)-1-[(2R)-1-hydroxybutan-2-yl]aziridine-2-carboxylate

C8H15NO3 — CID 14399367

IUPACmethyl (2S)-1-[(2R)-1-hydroxybutan-2-yl]aziridine-2-carboxylate
SMILESCC[C@H](CO)N1C[C@H]1C(=O)OC
InChIInChI=1S/C8H15NO3/c1-3-6(5-10)9-4-7(9)8(11)12-2/h6-7,10H,3-5H2,1-2H3/t6-,7+,9?/m1/s1
InChIKeyJCICAFGBLKAUOE-CSTAXXSYSA-N
MW173.21 g/mol
LogP-0.39
Rot. Bonds4

About methyl (2S)-1-[(2R)-1-hydroxybutan-2-yl]aziridine-2-carboxylate

methyl (2S)-1-[(2R)-1-hydroxybutan-2-yl]aziridine-2-carboxylate (PubChem CID 14399367) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is methyl (2S)-1-[(2R)-1-hydroxybutan-2-yl]aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2R)-1-hydroxybutan-2-yl]aziridine-2-carboxylate
PubChem CID14399367
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Namemethyl (2S)-1-[(2R)-1-hydroxybutan-2-yl]aziridine-2-carboxylate
SMILESCC[C@H](CO)N1C[C@H]1C(=O)OC
InChIInChI=1S/C8H15NO3/c1-3-6(5-10)9-4-7(9)8(11)12-2/h6-7,10H,3-5H2,1-2H3/t6-,7+,9?/m1/s1
InChIKeyJCICAFGBLKAUOE-CSTAXXSYSA-N
XLogP-0.39
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2R)-1-hydroxybutan-2-yl]aziridine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2R)-1-hydroxybutan-2-yl]aziridine-2-carboxylate (CID 14399367) is methyl (2S)-1-[(2R)-1-hydroxybutan-2-yl]aziridine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2R)-1-hydroxybutan-2-yl]aziridine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2R)-1-hydroxybutan-2-yl]aziridine-2-carboxylate is CC[C@H](CO)N1C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-[(2R)-1-hydroxybutan-2-yl]aziridine-2-carboxylate?
The InChIKey is JCICAFGBLKAUOE-CSTAXXSYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-6(5-10)9-4-7(9)8(11)12-2/h6-7,10H,3-5H2,1-2H3/t6-,7+,9?/m1/s1.
What are the key properties of methyl (2S)-1-[(2R)-1-hydroxybutan-2-yl]aziridine-2-carboxylate?
methyl (2S)-1-[(2R)-1-hydroxybutan-2-yl]aziridine-2-carboxylate has a molecular weight of 173.21 g/mol, XLogP of -0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2R)-1-hydroxybutan-2-yl]aziridine-2-carboxylate is sourced from PubChem (CID 14399367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).