methyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C21H30N2O6S — CID 154622487

IUPACmethyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C=O)C[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H30N2O6S/c1-28-21(25)23-17(13-24)12-19(22-30(2,26)27)20(23)14-29-18-10-8-16(9-11-18)15-6-4-3-5-7-15/h3-7,13,16-20,22H,8-12,14H2,1-2H3/t16?,17-,18?,19-,20-/m0/s1
InChIKeyWYBNICFTEAIKMX-TZCBXBLLSA-N
MW438.55 g/mol
LogP2.06
Rot. Bonds7

About methyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

methyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 154622487) has the molecular formula C21H30N2O6S and a molecular weight of 438.55 g/mol. Its IUPAC name is methyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID154622487
Molecular FormulaC21H30N2O6S
Molecular Weight438.55 g/mol
Exact Mass438.18
IUPAC Namemethyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1[C@H](C=O)C[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H30N2O6S/c1-28-21(25)23-17(13-24)12-19(22-30(2,26)27)20(23)14-29-18-10-8-16(9-11-18)15-6-4-3-5-7-15/h3-7,13,16-20,22H,8-12,14H2,1-2H3/t16?,17-,18?,19-,20-/m0/s1
InChIKeyWYBNICFTEAIKMX-TZCBXBLLSA-N
XLogP2.06
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054706
methyl (2R,3S)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 154681428
methyl (2R,3S)-5-cyclopropyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054605
methyl (2R,3S,5S)-5-(2-hydroxyethyl)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 154622426
methyl (2S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 175456724
3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylic acid
CID 172784142
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089
N-[(2R,3S)-1-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 154681368
methyl (3S,4S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 175701471
methyl (1R,3S,4S,5S)-4-hydroxy-3-[(4-phenylcyclohexyl)oxymethyl]-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 175701479
(2R,3S)-N-cyclopropyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxamide
CID 154681390
methyl (3S)-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 164762601

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 154622487) is methyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is COC(=O)N1[C@H](C=O)C[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2)CC1.
What is the InChIKey of methyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is WYBNICFTEAIKMX-TZCBXBLLSA-N. The full InChI is InChI=1S/C21H30N2O6S/c1-28-21(25)23-17(13-24)12-19(22-30(2,26)27)20(23)14-29-18-10-8-16(9-11-18)15-6-4-3-5-7-15/h3-7,13,16-20,22H,8-12,14H2,1-2H3/t16?,17-,18?,19-,20-/m0/s1.
What are the key properties of methyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
methyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154622487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).