tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate

C23H29FN2O2 — CID 154162706

IUPACtert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
SMILESCc1ccc(F)c([C@@H]2CN(Cc3ccccc3)C[C@H]2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H29FN2O2/c1-16-10-11-20(24)18(12-16)19-14-26(13-17-8-6-5-7-9-17)15-21(19)25-22(27)28-23(2,3)4/h5-12,19,21H,13-15H2,1-4H3,(H,25,27)/t19-,21+/m0/s1
InChIKeyPHZJCHGTKNYSST-PZJWPPBQSA-N
MW384.50 g/mol
LogP4.63
Rot. Bonds4

About tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate (PubChem CID 154162706) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
PubChem CID154162706
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Nametert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
SMILESCc1ccc(F)c([C@@H]2CN(Cc3ccccc3)C[C@H]2NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H29FN2O2/c1-16-10-11-20(24)18(12-16)19-14-26(13-17-8-6-5-7-9-17)15-21(19)25-22(27)28-23(2,3)4/h5-12,19,21H,13-15H2,1-4H3,(H,25,27)/t19-,21+/m0/s1
InChIKeyPHZJCHGTKNYSST-PZJWPPBQSA-N
XLogP4.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-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 N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 66691667
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 125181078
tert-butyl N-[(3S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
CID 70110064
tert-butyl N-[(3R,4S)-1-benzyl-4-pyridin-2-ylpyrrolidin-3-yl]carbamate
CID 66693801
[(3S,4R)-1-benzyl-4-(2,4-difluoro-5-methylphenyl)pyrrolidin-3-yl]carbamic acid
CID 154371099
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 67801118
tert-butyl N-[(3R,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]carbamate
CID 102069021
tert-butyl N-[(3R,4S)-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 66691976

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate (CID 154162706) is tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate is Cc1ccc(F)c([C@@H]2CN(Cc3ccccc3)C[C@H]2NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is PHZJCHGTKNYSST-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-16-10-11-20(24)18(12-16)19-14-26(13-17-8-6-5-7-9-17)15-21(19)25-22(27)28-23(2,3)4/h5-12,19,21H,13-15H2,1-4H3,(H,25,27)/t19-,21+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 384.50 g/mol, XLogP of 4.63, 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-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 154162706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).