ethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

C24H37FN2O3 — CID 162735021

IUPACethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESCC.COC(=O)N1C(COC2CCC(c3cccc(F)c3)CC2)C(N)C2CCCC21
InChIInChI=1S/C22H31FN2O3.C2H6/c1-27-22(26)25-19-7-3-6-18(19)21(24)20(25)13-28-17-10-8-14(9-11-17)15-4-2-5-16(23)12-15;1-2/h2,4-5,12,14,17-21H,3,6-11,13,24H2,1H3;1-2H3
InChIKeyAYYNNYLLUUSRIS-UHFFFAOYSA-N
MW420.57 g/mol
LogP4.84
Rot. Bonds4

About ethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

ethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (PubChem CID 162735021) has the molecular formula C24H37FN2O3 and a molecular weight of 420.57 g/mol. Its IUPAC name is ethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
PubChem CID162735021
Molecular FormulaC24H37FN2O3
Molecular Weight420.57 g/mol
Exact Mass420.28
IUPAC Nameethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESCC.COC(=O)N1C(COC2CCC(c3cccc(F)c3)CC2)C(N)C2CCCC21
InChIInChI=1S/C22H31FN2O3.C2H6/c1-27-22(26)25-19-7-3-6-18(19)21(24)20(25)13-28-17-10-8-14(9-11-17)15-4-2-5-16(23)12-15;1-2/h2,4-5,12,14,17-21H,3,6-11,13,24H2,1H3;1-2H3
InChIKeyAYYNNYLLUUSRIS-UHFFFAOYSA-N
XLogP4.84
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.57
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate with MolForge

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Related Compounds

methyl (2R,3S,3aS,6aR)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(methylsulfamoylamino)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 163757868
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 (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 154622444
benzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
CID 166587280
methyl (2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(2-methoxyethylsulfonylamino)-5-methylpyrrolidine-1-carboxylate
CID 154622367
(2R,3S,5R)-3-(fluoromethylsulfonylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155045964
(2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046050
methyl 3-amino-2-[[1-(3-fluorophenyl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 166990227
methyl (2R,3S)-5-cyclopropyl-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 155054605
methyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate
CID 96530452
methyl (2R,3S,5R)-2-[[(1S,3S,4S)-3,4-dideuterio-4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-(dimethylsulfamoylamino)-5-methylpyrrolidine-1-carboxylate
CID 154622463

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The IUPAC name of ethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (CID 162735021) is ethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.
What is the SMILES notation for ethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The canonical SMILES for ethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is CC.COC(=O)N1C(COC2CCC(c3cccc(F)c3)CC2)C(N)C2CCCC21.
What is the InChIKey of ethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The InChIKey is AYYNNYLLUUSRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O3.C2H6/c1-27-22(26)25-19-7-3-6-18(19)21(24)20(25)13-28-17-10-8-14(9-11-17)15-4-2-5-16(23)12-15;1-2/h2,4-5,12,14,17-21H,3,6-11,13,24H2,1H3;1-2H3.
What are the key properties of ethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
ethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 420.57 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 162735021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).