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

C18H25FN2O3 — CID 164637428

IUPACtert-butyl N-[(3R,4S)-4-(2-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate
SMILESCCC(=O)N1C[C@H](NC(=O)OC(C)(C)C)[C@@H](c2ccccc2F)C1
InChIInChI=1S/C18H25FN2O3/c1-5-16(22)21-10-13(12-8-6-7-9-14(12)19)15(11-21)20-17(23)24-18(2,3)4/h6-9,13,15H,5,10-11H2,1-4H3,(H,20,23)/t13-,15+/m1/s1
InChIKeySXROPBQVVAMEJA-HIFRSBDPSA-N
MW336.41 g/mol
LogP3.05
Rot. Bonds3

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

tert-butyl N-[(3R,4S)-4-(2-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate (PubChem CID 164637428) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-4-(2-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-4-(2-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate
PubChem CID164637428
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Nametert-butyl N-[(3R,4S)-4-(2-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate
SMILESCCC(=O)N1C[C@H](NC(=O)OC(C)(C)C)[C@@H](c2ccccc2F)C1
InChIInChI=1S/C18H25FN2O3/c1-5-16(22)21-10-13(12-8-6-7-9-14(12)19)15(11-21)20-17(23)24-18(2,3)4/h6-9,13,15H,5,10-11H2,1-4H3,(H,20,23)/t13-,15+/m1/s1
InChIKeySXROPBQVVAMEJA-HIFRSBDPSA-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

Analyze tert-butyl N-[(3R,4S)-4-(2-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 2-(phenethylcarbamoyl)pyrrolidine-1-carboxylate
CID 664250
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(3-fluorophenyl)ethyl]carbamate
CID 11493500
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(2-fluorophenyl)ethyl]carbamate
CID 11537070
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(4-fluorophenyl)ethyl]carbamate
CID 11709547
(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(pentan-2-yl)pyrrolidine-3-carboxamide
CID 6497428
{1-Benzyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidin-1-yl]-ethyl}-carbamic acid tert-butyl ester
CID 44353326
{1-[2-(1-Benzyl-3,3,3-trifluoro-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-2-methyl-propyl}-carbamic acid tert-butyl ester
CID 44366594
(2-Isopropyl-benzyl)-(S)-pyrrolidin-3-yl-carbamic acid ethyl ester
CID 44578371
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]heptyl]carbamate
CID 53316899
N-butan-2-yl-1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinecarboxamide
CID 6497425
1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-(pentan-3-yl)pyrrolidine-3-carboxamide
CID 6497431

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-4-(2-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-4-(2-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate (CID 164637428) is tert-butyl N-[(3R,4S)-4-(2-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-4-(2-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-4-(2-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate is CCC(=O)N1C[C@H](NC(=O)OC(C)(C)C)[C@@H](c2ccccc2F)C1.
What is the InChIKey of tert-butyl N-[(3R,4S)-4-(2-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate?
The InChIKey is SXROPBQVVAMEJA-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-5-16(22)21-10-13(12-8-6-7-9-14(12)19)15(11-21)20-17(23)24-18(2,3)4/h6-9,13,15H,5,10-11H2,1-4H3,(H,20,23)/t13-,15+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4S)-4-(2-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-4-(2-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-[(3R,4S)-4-(2-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 164637428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).