[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate

C21H31NO2 — CID 9429712

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C21H31NO2/c1-14(2)18-11-10-15(3)12-20(18)24-21(23)19-13-22(19)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3/t15-,16-,18+,19-,20-,22?/m1/s1
InChIKeyBLLGOPLLCDRJQD-NIPOPRQDSA-N
MW329.48 g/mol
LogP4.44
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate (PubChem CID 9429712) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
PubChem CID9429712
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C21H31NO2/c1-14(2)18-11-10-15(3)12-20(18)24-21(23)19-13-22(19)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3/t15-,16-,18+,19-,20-,22?/m1/s1
InChIKeyBLLGOPLLCDRJQD-NIPOPRQDSA-N
XLogP4.44
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.44
H-Bond Donors ≤ 50
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 [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate (CID 9429712) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1CN1[C@H](C)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate?
The InChIKey is BLLGOPLLCDRJQD-NIPOPRQDSA-N. The full InChI is InChI=1S/C21H31NO2/c1-14(2)18-11-10-15(3)12-20(18)24-21(23)19-13-22(19)16(4)17-8-6-5-7-9-17/h5-9,14-16,18-20H,10-13H2,1-4H3/t15-,16-,18+,19-,20-,22?/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate has a molecular weight of 329.48 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate is sourced from PubChem (CID 9429712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).