tert-butyl (2R,3S)-2-cyclohexyl-3-(hydroxymethyl)aziridine-1-carboxylate

C14H25NO3 — CID 23660883

IUPACtert-butyl (2R,3S)-2-cyclohexyl-3-(hydroxymethyl)aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)[C@H]1C1CCCCC1
InChIInChI=1S/C14H25NO3/c1-14(2,3)18-13(17)15-11(9-16)12(15)10-7-5-4-6-8-10/h10-12,16H,4-9H2,1-3H3/t11-,12-,15?/m1/s1
InChIKeyZIIBLLCVVCQIGT-IQQIRFCMSA-N
MW255.36 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl (2R,3S)-2-cyclohexyl-3-(hydroxymethyl)aziridine-1-carboxylate

tert-butyl (2R,3S)-2-cyclohexyl-3-(hydroxymethyl)aziridine-1-carboxylate (PubChem CID 23660883) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-cyclohexyl-3-(hydroxymethyl)aziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-cyclohexyl-3-(hydroxymethyl)aziridine-1-carboxylate
PubChem CID23660883
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl (2R,3S)-2-cyclohexyl-3-(hydroxymethyl)aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO)[C@H]1C1CCCCC1
InChIInChI=1S/C14H25NO3/c1-14(2,3)18-13(17)15-11(9-16)12(15)10-7-5-4-6-8-10/h10-12,16H,4-9H2,1-3H3/t11-,12-,15?/m1/s1
InChIKeyZIIBLLCVVCQIGT-IQQIRFCMSA-N
XLogP2.55
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-cyclohexyl-3-(hydroxymethyl)aziridine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-cyclohexyl-3-(hydroxymethyl)aziridine-1-carboxylate (CID 23660883) is tert-butyl (2R,3S)-2-cyclohexyl-3-(hydroxymethyl)aziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-cyclohexyl-3-(hydroxymethyl)aziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-cyclohexyl-3-(hydroxymethyl)aziridine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](CO)[C@H]1C1CCCCC1.
What is the InChIKey of tert-butyl (2R,3S)-2-cyclohexyl-3-(hydroxymethyl)aziridine-1-carboxylate?
The InChIKey is ZIIBLLCVVCQIGT-IQQIRFCMSA-N. The full InChI is InChI=1S/C14H25NO3/c1-14(2,3)18-13(17)15-11(9-16)12(15)10-7-5-4-6-8-10/h10-12,16H,4-9H2,1-3H3/t11-,12-,15?/m1/s1.
What are the key properties of tert-butyl (2R,3S)-2-cyclohexyl-3-(hydroxymethyl)aziridine-1-carboxylate?
tert-butyl (2R,3S)-2-cyclohexyl-3-(hydroxymethyl)aziridine-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-cyclohexyl-3-(hydroxymethyl)aziridine-1-carboxylate is sourced from PubChem (CID 23660883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).