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

C22H27FN2O2 — CID 125181078

IUPACtert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C22H27FN2O2/c1-22(2,3)27-21(26)24-20-15-25(13-16-8-5-4-6-9-16)14-19(20)17-10-7-11-18(23)12-17/h4-12,19-20H,13-15H2,1-3H3,(H,24,26)/t19-,20-/m1/s1
InChIKeyVHQSLLZPQOHFAQ-WOJBJXKFSA-N
MW370.47 g/mol
LogP4.32
Rot. Bonds4

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

tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate (PubChem CID 125181078) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
PubChem CID125181078
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Nametert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1cccc(F)c1
InChIInChI=1S/C22H27FN2O2/c1-22(2,3)27-21(26)24-20-15-25(13-16-8-5-4-6-9-16)14-19(20)17-10-7-11-18(23)12-17/h4-12,19-20H,13-15H2,1-3H3,(H,24,26)/t19-,20-/m1/s1
InChIKeyVHQSLLZPQOHFAQ-WOJBJXKFSA-N
XLogP4.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
tert-butyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 58312613
tert-butyl N-[(4R)-4-(3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamate
CID 146300570
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 154162706
tert-butyl N-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 175382566
tert-butyl N-[1-benzyl-4-[2-fluoro-5-(fluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 66691667
tert-butyl N-[(3S,4R)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate
CID 126818832
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
tert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate
CID 100738459
N-[(3S,4R)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]-1-methyl-2-oxoimidazolidine-4-carboxamide
CID 136583997

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate (CID 125181078) is tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1cccc(F)c1.
What is the InChIKey of tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is VHQSLLZPQOHFAQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-22(2,3)27-21(26)24-20-15-25(13-16-8-5-4-6-9-16)14-19(20)17-10-7-11-18(23)12-17/h4-12,19-20H,13-15H2,1-3H3,(H,24,26)/t19-,20-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 370.47 g/mol, XLogP of 4.32, 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,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 125181078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).