methyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate

C18H25NO3 — CID 102080852

IUPACmethyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate
SMILESCOC(=O)N1[C@H](C2CCCCC2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C18H25NO3/c1-21-18(20)19-16(17(19)15-10-6-3-7-11-15)13-22-12-14-8-4-2-5-9-14/h2,4-5,8-9,15-17H,3,6-7,10-13H2,1H3/t16-,17+,19?/m0/s1
InChIKeyAMEVVRPBMPMCTG-PZEDNMLSSA-N
MW303.40 g/mol
LogP3.60
Rot. Bonds5

About methyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate

methyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate (PubChem CID 102080852) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is methyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate
PubChem CID102080852
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namemethyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate
SMILESCOC(=O)N1[C@H](C2CCCCC2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C18H25NO3/c1-21-18(20)19-16(17(19)15-10-6-3-7-11-15)13-22-12-14-8-4-2-5-9-14/h2,4-5,8-9,15-17H,3,6-7,10-13H2,1H3/t16-,17+,19?/m0/s1
InChIKeyAMEVVRPBMPMCTG-PZEDNMLSSA-N
XLogP3.60
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.60
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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Related Compounds

1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 11121805
1-O-benzyl 2-O-methyl (2S,4S,5R)-4-acetyloxy-5-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 14629884
benzyl (2S,5R)-3-acetamido-2-(hydroxymethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 138983723
1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]propan-1-one
CID 10022740
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
dimethyl (2R,3S,3aR,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,3a,4,5,6-hexahydropyrrolo[1,2-b][1,2]oxazole-2,3-dicarboxylate
CID 101233498
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
2-O-benzyl 3-O-methyl (3S,3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 135317961
methyl (E)-3-cyclohexyl-2-[(phenylmethoxyamino)methyl]prop-2-enoate
CID 139261982
dimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate
CID 122231297
1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
CID 18426108
(2S,3R)-3-cyclohexyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 58051374

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate?
The IUPAC name of methyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate (CID 102080852) is methyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate.
What is the SMILES notation for methyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate?
The canonical SMILES for methyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate is COC(=O)N1[C@H](C2CCCCC2)[C@@H]1COCc1ccccc1.
What is the InChIKey of methyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate?
The InChIKey is AMEVVRPBMPMCTG-PZEDNMLSSA-N. The full InChI is InChI=1S/C18H25NO3/c1-21-18(20)19-16(17(19)15-10-6-3-7-11-15)13-22-12-14-8-4-2-5-9-14/h2,4-5,8-9,15-17H,3,6-7,10-13H2,1H3/t16-,17+,19?/m0/s1.
What are the key properties of methyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate?
methyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate is sourced from PubChem (CID 102080852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).