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

C20H29NO2 — CID 138965115

IUPAC[(1R,2S)-2-propan-2-ylcyclohexyl] (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
SMILESCC(C)[C@@H]1CCCC[C@H]1OC(=O)[C@@H]1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C20H29NO2/c1-14(2)17-11-7-8-12-19(17)23-20(22)18-13-21(18)15(3)16-9-5-4-6-10-16/h4-6,9-10,14-15,17-19H,7-8,11-13H2,1-3H3/t15-,17+,18+,19-,21?/m1/s1
InChIKeyWDRJKZCYWFIRKY-UNVSAEOCSA-N
MW315.46 g/mol
LogP4.19
Rot. Bonds5

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

[(1R,2S)-2-propan-2-ylcyclohexyl] (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate (PubChem CID 138965115) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is [(1R,2S)-2-propan-2-ylcyclohexyl] (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S)-2-propan-2-ylcyclohexyl] (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
PubChem CID138965115
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Name[(1R,2S)-2-propan-2-ylcyclohexyl] (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
SMILESCC(C)[C@@H]1CCCC[C@H]1OC(=O)[C@@H]1CN1[C@H](C)c1ccccc1
InChIInChI=1S/C20H29NO2/c1-14(2)17-11-7-8-12-19(17)23-20(22)18-13-21(18)15(3)16-9-5-4-6-10-16/h4-6,9-10,14-15,17-19H,7-8,11-13H2,1-3H3/t15-,17+,18+,19-,21?/m1/s1
InChIKeyWDRJKZCYWFIRKY-UNVSAEOCSA-N
XLogP4.19
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2S)-2-propan-2-ylcyclohexyl] (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate with MolForge

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Related Compounds

Methyl 1-tritylaziridine-2-carboxylate
CID 291744
(S)-Methyl 1-tritylaziridine-2-carboxylate
CID 11142453
Methyl 1-benzyl-3-phenylaziridine-2-carboxylate
CID 15749601
ST031674
CID 9429712
ST031675
CID 9429714
methyl (2R)-1-(triphenylmethyl)aziridine-2-carboxylate
CID 10925956
Ethyl 1-benzyl-3-methylaziridine-2-carboxylate
CID 44405739
ethyl (2R,3R)-1-benzhydryl-3-phenylaziridine-2-carboxylate
CID 10882844
ethyl (2R,3R)-1-benzhydryl-3-cyclohexylaziridine-2-carboxylate
CID 11068488
ethyl (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
CID 11413340
Ethyl 1-benzylaziridine-2-carboxylate
CID 11615394
ethyl (2R,3R)-1-benzhydryl-3-(2-methylphenyl)aziridine-2-carboxylate
CID 100978809

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-propan-2-ylcyclohexyl] (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate?
The IUPAC name of [(1R,2S)-2-propan-2-ylcyclohexyl] (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate (CID 138965115) is [(1R,2S)-2-propan-2-ylcyclohexyl] (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate.
What is the SMILES notation for [(1R,2S)-2-propan-2-ylcyclohexyl] (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate?
The canonical SMILES for [(1R,2S)-2-propan-2-ylcyclohexyl] (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate is CC(C)[C@@H]1CCCC[C@H]1OC(=O)[C@@H]1CN1[C@H](C)c1ccccc1.
What is the InChIKey of [(1R,2S)-2-propan-2-ylcyclohexyl] (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate?
The InChIKey is WDRJKZCYWFIRKY-UNVSAEOCSA-N. The full InChI is InChI=1S/C20H29NO2/c1-14(2)17-11-7-8-12-19(17)23-20(22)18-13-21(18)15(3)16-9-5-4-6-10-16/h4-6,9-10,14-15,17-19H,7-8,11-13H2,1-3H3/t15-,17+,18+,19-,21?/m1/s1.
What are the key properties of [(1R,2S)-2-propan-2-ylcyclohexyl] (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate?
[(1R,2S)-2-propan-2-ylcyclohexyl] (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate has a molecular weight of 315.46 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-propan-2-ylcyclohexyl] (2S)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate is sourced from PubChem (CID 138965115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).