tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate

C17H25FN2O2 — CID 69074919

IUPACtert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CN(Cc2ccccc2)C[C@@H]1F
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)19-9-14-11-20(12-15(14)18)10-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyBIVXZUOMJJYZQH-GJZGRUSLSA-N
MW308.40 g/mol
LogP2.98
Rot. Bonds4

About tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate (PubChem CID 69074919) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate
PubChem CID69074919
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nametert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CN(Cc2ccccc2)C[C@@H]1F
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)19-9-14-11-20(12-15(14)18)10-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyBIVXZUOMJJYZQH-GJZGRUSLSA-N
XLogP2.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
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 N-[(1-benzylazepan-3-yl)methyl]carbamate
CID 130577903
tert-butyl N-[(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 70110064
tert-butyl N-[3-(7-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propyl]carbamate
CID 15980224
tert-butyl N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;tert-butyl N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 78358060
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
tert-butyl N-[1-[(3S,4S)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]cyclopropyl]carbamate
CID 15895249
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
ethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate
CID 155697948
methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 67801118
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate (CID 69074919) is tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CN(Cc2ccccc2)C[C@@H]1F.
What is the InChIKey of tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate?
The InChIKey is BIVXZUOMJJYZQH-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)19-9-14-11-20(12-15(14)18)10-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,19,21)/t14-,15-/m0/s1.
What are the key properties of tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate has a molecular weight of 308.40 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S,4R)-1-benzyl-4-fluoropyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 69074919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).