tert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate

C17H23FN2O3 — CID 71914636

IUPACtert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate
SMILESCc1cc(F)ccc1NC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23FN2O3/c1-11-10-12(18)7-8-13(11)19-16(22)20-9-5-6-14(20)15(21)23-17(2,3)4/h7-8,10,14H,5-6,9H2,1-4H3,(H,19,22)/t14-/m0/s1
InChIKeyPYCGDMZUPOCJRK-AWEZNQCLSA-N
MW322.38 g/mol
LogP3.47
Rot. Bonds2

About tert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 71914636) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate
PubChem CID71914636
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Nametert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate
SMILESCc1cc(F)ccc1NC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23FN2O3/c1-11-10-12(18)7-8-13(11)19-16(22)20-9-5-6-14(20)15(21)23-17(2,3)4/h7-8,10,14H,5-6,9H2,1-4H3,(H,19,22)/t14-/m0/s1
InChIKeyPYCGDMZUPOCJRK-AWEZNQCLSA-N
XLogP3.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate
CID 75382009
methyl (2R)-1-[(2,4-difluorophenyl)carbamoyl]piperidine-2-carboxylate
CID 115536165
N-(4-fluoro-2-methylphenyl)-3-methoxypiperidine-1-carboxamide
CID 118763399
tert-butyl 1-(phenylcarbamoyl)piperidine-2-carboxylate
CID 173109940
tert-butyl 2-[(2,4-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876304
1-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61192061
(2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide
CID 94078516
tert-butyl (2S)-1-(1,3-dihydro-2-benzofuran-5-ylcarbamoyl)pyrrolidine-2-carboxylate
CID 122135823
tert-butyl 2-[(4-chloro-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127525
tert-butyl 2-[(4-bromo-2-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68808253
(2S)-2-N-[dimethyl(oxo)-λ6-sulfanylidene]-1-N-(5-fluoro-2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 126831359
2-N-tert-butyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3230177

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate (CID 71914636) is tert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate is Cc1cc(F)ccc1NC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is PYCGDMZUPOCJRK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-11-10-12(18)7-8-13(11)19-16(22)20-9-5-6-14(20)15(21)23-17(2,3)4/h7-8,10,14H,5-6,9H2,1-4H3,(H,19,22)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 322.38 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(4-fluoro-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 71914636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).