benzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate

C27H35FN2O4 — CID 166587280

IUPACbenzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@@H]1C[C@H](N)[C@H](COC2CCC(c3cccc(F)c3)CC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H35FN2O4/c1-32-17-23-15-25(29)26(30(23)27(31)34-16-19-6-3-2-4-7-19)18-33-24-12-10-20(11-13-24)21-8-5-9-22(28)14-21/h2-9,14,20,23-26H,10-13,15-18,29H2,1H3/t20?,23-,24?,25-,26-/m0/s1
InChIKeyPIBPFURDDYVXQS-SLHFGIGSSA-N
MW470.59 g/mol
LogP4.62
Rot. Bonds8

About benzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate

benzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 166587280) has the molecular formula C27H35FN2O4 and a molecular weight of 470.59 g/mol. Its IUPAC name is benzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID166587280
Molecular FormulaC27H35FN2O4
Molecular Weight470.59 g/mol
Exact Mass470.26
IUPAC Namebenzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESCOC[C@@H]1C[C@H](N)[C@H](COC2CCC(c3cccc(F)c3)CC2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H35FN2O4/c1-32-17-23-15-25(29)26(30(23)27(31)34-16-19-6-3-2-4-7-19)18-33-24-12-10-20(11-13-24)21-8-5-9-22(28)14-21/h2-9,14,20,23-26H,10-13,15-18,29H2,1H3/t20?,23-,24?,25-,26-/m0/s1
InChIKeyPIBPFURDDYVXQS-SLHFGIGSSA-N
XLogP4.62
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
(2R,3S,5R)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-3-[(4-methoxyphenyl)methylamino]-5-methylpyrrolidine-1-carboxylic acid
CID 155046050
benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 165003395
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
benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 102294969
methyl (2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 154622444
benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855504
1-O-benzyl 2-O-methyl (2R,3S,5S)-5-(methoxymethyl)-3-[(4-methoxyphenyl)methylamino]pyrrolidine-1,2-dicarboxylate
CID 162782497
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915
1-benzyl-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidin-4-one
CID 170638263
N-[(2R,3S,5S)-1-[5-fluoro-4-[(4-methoxyphenyl)methoxy]-2-pyridinyl]-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidin-3-yl]methanesulfonamide
CID 155780685

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate (CID 166587280) is benzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@@H]1C[C@H](N)[C@H](COC2CCC(c3cccc(F)c3)CC2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is PIBPFURDDYVXQS-SLHFGIGSSA-N. The full InChI is InChI=1S/C27H35FN2O4/c1-32-17-23-15-25(29)26(30(23)27(31)34-16-19-6-3-2-4-7-19)18-33-24-12-10-20(11-13-24)21-8-5-9-22(28)14-21/h2-9,14,20,23-26H,10-13,15-18,29H2,1H3/t20?,23-,24?,25-,26-/m0/s1.
What are the key properties of benzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate?
benzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 470.59 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S,5S)-3-amino-2-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 166587280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).