ethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate

C20H29FN2O4 — CID 155697948

IUPACethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(F)CN(Cc2ccccc2)C[C@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H29FN2O4/c1-5-26-17(24)20(21)14-23(12-15-9-7-6-8-10-15)13-16(20)11-22-18(25)27-19(2,3)4/h6-10,16H,5,11-14H2,1-4H3,(H,22,25)/t16-,20-/m1/s1
InChIKeyXDUSZQJDVHXGCJ-OXQOHEQNSA-N
MW380.46 g/mol
LogP2.91
Rot. Bonds6

About ethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate

ethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate (PubChem CID 155697948) has the molecular formula C20H29FN2O4 and a molecular weight of 380.46 g/mol. Its IUPAC name is ethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate
PubChem CID155697948
Molecular FormulaC20H29FN2O4
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Nameethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(F)CN(Cc2ccccc2)C[C@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H29FN2O4/c1-5-26-17(24)20(21)14-23(12-15-9-7-6-8-10-15)13-16(20)11-22-18(25)27-19(2,3)4/h6-10,16H,5,11-14H2,1-4H3,(H,22,25)/t16-,20-/m1/s1
InChIKeyXDUSZQJDVHXGCJ-OXQOHEQNSA-N
XLogP2.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate
CID 69074919
tert-butyl N-[[(1S,5S)-3-benzyl-3-azabicyclo[3.2.0]heptan-1-yl]methyl]carbamate
CID 129391344
tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate
CID 138455618
tert-butyl (5R)-7-benzyl-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 155903866
tert-butyl N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
tert-butyl N-[[(3R,4S)-1-benzyl-3,4-dihydroxypiperidin-4-yl]methyl]carbamate
CID 125130365
tert-butyl N-(5-benzyl-8-methyl-5-azaspiro[2.5]octan-7-yl)carbamate
CID 20792134
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate
CID 126455584
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate
CID 139713311

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate (CID 155697948) is ethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate is CCOC(=O)[C@@]1(F)CN(Cc2ccccc2)C[C@H]1CNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate?
The InChIKey is XDUSZQJDVHXGCJ-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H29FN2O4/c1-5-26-17(24)20(21)14-23(12-15-9-7-6-8-10-15)13-16(20)11-22-18(25)27-19(2,3)4/h6-10,16H,5,11-14H2,1-4H3,(H,22,25)/t16-,20-/m1/s1.
What are the key properties of ethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate?
ethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate has a molecular weight of 380.46 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 155697948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).