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

C22H32N2O5S — CID 154681428

IUPACmethyl (2R,3S)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESC=CC1C[C@H](NS(C)(=O)=O)[C@H](COC2CCC(c3ccccc3)CC2)N1C(=O)OC
InChIInChI=1S/C22H32N2O5S/c1-4-18-14-20(23-30(3,26)27)21(24(18)22(25)28-2)15-29-19-12-10-17(11-13-19)16-8-6-5-7-9-16/h4-9,17-21,23H,1,10-15H2,2-3H3/t17?,18?,19?,20-,21-/m0/s1
InChIKeyLJDFJLOXDZKIRV-VYJKVFMHSA-N
MW436.57 g/mol
LogP3.04
Rot. Bonds7

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

methyl (2R,3S)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 154681428) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is methyl (2R,3S)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID154681428
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Namemethyl (2R,3S)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESC=CC1C[C@H](NS(C)(=O)=O)[C@H](COC2CCC(c3ccccc3)CC2)N1C(=O)OC
InChIInChI=1S/C22H32N2O5S/c1-4-18-14-20(23-30(3,26)27)21(24(18)22(25)28-2)15-29-19-12-10-17(11-13-19)16-8-6-5-7-9-16/h4-9,17-21,23H,1,10-15H2,2-3H3/t17?,18?,19?,20-,21-/m0/s1
InChIKeyLJDFJLOXDZKIRV-VYJKVFMHSA-N
XLogP3.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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,5S)-5-formyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 154622487
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
methyl 3-(methylamino)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 146653503
(2R,3S)-N-cyclopropyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxamide
CID 154681390

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (2R,3S)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 154681428) is methyl (2R,3S)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is C=CC1C[C@H](NS(C)(=O)=O)[C@H](COC2CCC(c3ccccc3)CC2)N1C(=O)OC.
What is the InChIKey of methyl (2R,3S)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is LJDFJLOXDZKIRV-VYJKVFMHSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-4-18-14-20(23-30(3,26)27)21(24(18)22(25)28-2)15-29-19-12-10-17(11-13-19)16-8-6-5-7-9-16/h4-9,17-21,23H,1,10-15H2,2-3H3/t17?,18?,19?,20-,21-/m0/s1.
What are the key properties of methyl (2R,3S)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
methyl (2R,3S)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 436.57 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-5-ethenyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154681428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).