tert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate

C19H24ClFN2O3 — CID 90019724

IUPACtert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H24ClFN2O3/c1-19(2,3)26-18(25)23-10-13(21)8-16(23)17(24)22-15-9-14(15)11-4-6-12(20)7-5-11/h4-7,13-16H,8-10H2,1-3H3,(H,22,24)/t13-,14-,15+,16+/m1/s1
InChIKeyVXIHWVADEIZGRW-WCVJEAGWSA-N
MW382.86 g/mol
LogP3.66
Rot. Bonds3

About tert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 90019724) has the molecular formula C19H24ClFN2O3 and a molecular weight of 382.86 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID90019724
Molecular FormulaC19H24ClFN2O3
Molecular Weight382.86 g/mol
Exact Mass382.15
IUPAC Nametert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C19H24ClFN2O3/c1-19(2,3)26-18(25)23-10-13(21)8-16(23)17(24)22-15-9-14(15)11-4-6-12(20)7-5-11/h4-7,13-16H,8-10H2,1-3H3,(H,22,24)/t13-,14-,15+,16+/m1/s1
InChIKeyVXIHWVADEIZGRW-WCVJEAGWSA-N
XLogP3.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.86
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
tert-butyl (2S,4S)-4-fluoro-2-(hydrazinecarbonyl)pyrrolidine-1-carboxylate
CID 90181745
tert-butyl 2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 66997254
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
tert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90019884
tert-butyl 4-fluoro-2-[(6-methyl-2-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126615712
tert-butyl (2S,4S)-2-carbamothioyl-4-fluoropyrrolidine-1-carboxylate
CID 88899008
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
tert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 140882454
tert-butyl (2S,4R)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118322540

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 90019724) is tert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is VXIHWVADEIZGRW-WCVJEAGWSA-N. The full InChI is InChI=1S/C19H24ClFN2O3/c1-19(2,3)26-18(25)23-10-13(21)8-16(23)17(24)22-15-9-14(15)11-4-6-12(20)7-5-11/h4-7,13-16H,8-10H2,1-3H3,(H,22,24)/t13-,14-,15+,16+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 382.86 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 90019724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).