tert-butyl (2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate

C17H22F2N2O3 — CID 50944121

IUPACtert-butyl (2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C17H22F2N2O3/c1-17(2,3)24-16(23)21-8-4-5-14(21)15(22)20-10-11-6-7-12(18)9-13(11)19/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,20,22)/t14-/m0/s1
InChIKeyDWQHPAMELXYWKL-AWEZNQCLSA-N
MW340.37 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl (2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 50944121) has the molecular formula C17H22F2N2O3 and a molecular weight of 340.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID50944121
Molecular FormulaC17H22F2N2O3
Molecular Weight340.37 g/mol
Exact Mass340.16
IUPAC Nametert-butyl (2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1ccc(F)cc1F
InChIInChI=1S/C17H22F2N2O3/c1-17(2,3)24-16(23)21-8-4-5-14(21)15(22)20-10-11-6-7-12(18)9-13(11)19/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,20,22)/t14-/m0/s1
InChIKeyDWQHPAMELXYWKL-AWEZNQCLSA-N
XLogP2.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10178009
Smac peptido-mimetic 1
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(R)-N-Benzyl-2-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 155213164
D-phenylalanyl-N-benzyl-L-prolinamide
CID 25113125
1-Pyrrolidineacetamide, N-[(2-fluorophenyl)methyl]-|A-methyl-2,5-dioxo-, (|AR)-
CID 155213179
N-[1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]pentanamide
CID 4264496
Tert-butyl 2-(phenethylcarbamoyl)pyrrolidine-1-carboxylate
CID 664250
Dipeptide diaminobutyroyl benzylamide diacetate
CID 71465152
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-[(S)-[(cyanomethyl)carbamoyl](phenyl)methyl]carbamate
CID 11659287

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate (CID 50944121) is tert-butyl (2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1ccc(F)cc1F.
What is the InChIKey of tert-butyl (2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DWQHPAMELXYWKL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22F2N2O3/c1-17(2,3)24-16(23)21-8-4-5-14(21)15(22)20-10-11-6-7-12(18)9-13(11)19/h6-7,9,14H,4-5,8,10H2,1-3H3,(H,20,22)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 340.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2,4-difluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 50944121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).