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

C18H25FN2O3 — CID 126818832

IUPACtert-butyl N-[(3S,4R)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate
SMILESCCC(=O)N1C[C@@H](NC(=O)OC(C)(C)C)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C18H25FN2O3/c1-5-16(22)21-10-14(12-7-6-8-13(19)9-12)15(11-21)20-17(23)24-18(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3,(H,20,23)/t14-,15+/m0/s1
InChIKeySKNPZYITVHUJMF-LSDHHAIUSA-N
MW336.41 g/mol
LogP3.05
Rot. Bonds3

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

tert-butyl N-[(3S,4R)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate (PubChem CID 126818832) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate
PubChem CID126818832
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Nametert-butyl N-[(3S,4R)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate
SMILESCCC(=O)N1C[C@@H](NC(=O)OC(C)(C)C)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C18H25FN2O3/c1-5-16(22)21-10-14(12-7-6-8-13(19)9-12)15(11-21)20-17(23)24-18(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3,(H,20,23)/t14-,15+/m0/s1
InChIKeySKNPZYITVHUJMF-LSDHHAIUSA-N
XLogP3.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate
CID 146300570
tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 125181078
tert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate
CID 100741005
(3S,4S)-4-(3-fluorophenyl)-1-propanoyl-N-propylpyrrolidine-3-carboxamide
CID 97479191
tert-butyl N-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 175382566
tert-butyl (4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 154555062
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
4-(3-fluorophenyl)-N-(3-methylbutyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42681309
tert-butyl N-(1-propanoylazetidin-3-yl)carbamate
CID 163264454
tert-butyl N-[(3S,4R)-1-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 130276006
tert-butyl N-[(1S,2S,4S)-2-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]carbamate
CID 139444275
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate (CID 126818832) is tert-butyl N-[(3S,4R)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate is CCC(=O)N1C[C@@H](NC(=O)OC(C)(C)C)[C@H](c2cccc(F)c2)C1.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate?
The InChIKey is SKNPZYITVHUJMF-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-5-16(22)21-10-14(12-7-6-8-13(19)9-12)15(11-21)20-17(23)24-18(2,3)4/h6-9,14-15H,5,10-11H2,1-4H3,(H,20,23)/t14-,15+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate has a molecular weight of 336.41 g/mol, XLogP of 3.05, 3 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)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 126818832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).