tert-butyl N-[(3R,4S)-4-(3-fluorophenyl)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]carbamate

C17H23FN2O4 — CID 164635771

IUPACtert-butyl N-[(3R,4S)-4-(3-fluorophenyl)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)CO)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)19-14-9-20(15(22)10-21)8-13(14)11-5-4-6-12(18)7-11/h4-7,13-14,21H,8-10H2,1-3H3,(H,19,23)/t13-,14+/m1/s1
InChIKeyNPRAICWKKLGGJM-KGLIPLIRSA-N
MW338.38 g/mol
LogP1.64
Rot. Bonds3

About tert-butyl N-[(3R,4S)-4-(3-fluorophenyl)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-4-(3-fluorophenyl)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]carbamate (PubChem CID 164635771) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-4-(3-fluorophenyl)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-4-(3-fluorophenyl)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]carbamate
PubChem CID164635771
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Nametert-butyl N-[(3R,4S)-4-(3-fluorophenyl)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(C(=O)CO)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)19-14-9-20(15(22)10-21)8-13(14)11-5-4-6-12(18)7-11/h4-7,13-14,21H,8-10H2,1-3H3,(H,19,23)/t13-,14+/m1/s1
InChIKeyNPRAICWKKLGGJM-KGLIPLIRSA-N
XLogP1.64
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US10730832, Example 4
CID 141748704
rac-tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 57366578
rac-tert-butyl N-[(3R,4S)-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 57366586
Rel-tert-butyl ((3R,4S)-4-(2-fluorophenyl)pyrrolidin-3-yl)carbamate
CID 57366732
rac-tert-butyl N-((3R,4S)-4-(2-fluorophenyl)pyrrolidin-3-yl)carbamate
CID 57366592
N-[2-(4-fluorophenyl)ethyl]-2-{[(3S*,4S*)-4-hydroxy-1-isopropylpyrrolidin-3-yl]amino}acetamide
CID 50972468
tert-butyl N-[(3R,4R)-1-acetyl-4-(4-fluorophenyl)piperidin-3-yl]carbamate
CID 132308353
tert-butyl N-[(3R,4S)-4-(2-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate
CID 164637428
tert-butyl N-[(3R,4S)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate
CID 164639950
tert-butyl N-[(3R,4S)-1-but-2-ynoyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 164642366
tert-butyl N-[1-[2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 18411804
Tert-butyl 3-[[4-(2-fluorophenyl)cyclohexyl]amino]pyrrolidine-1-carboxylate
CID 21187676

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-4-(3-fluorophenyl)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-4-(3-fluorophenyl)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]carbamate (CID 164635771) is tert-butyl N-[(3R,4S)-4-(3-fluorophenyl)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-4-(3-fluorophenyl)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-4-(3-fluorophenyl)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(C(=O)CO)C[C@@H]1c1cccc(F)c1.
What is the InChIKey of tert-butyl N-[(3R,4S)-4-(3-fluorophenyl)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]carbamate?
The InChIKey is NPRAICWKKLGGJM-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H23FN2O4/c1-17(2,3)24-16(23)19-14-9-20(15(22)10-21)8-13(14)11-5-4-6-12(18)7-11/h4-7,13-14,21H,8-10H2,1-3H3,(H,19,23)/t13-,14+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-4-(3-fluorophenyl)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-4-(3-fluorophenyl)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]carbamate has a molecular weight of 338.38 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-4-(3-fluorophenyl)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 164635771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).