tert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate

C16H23FN4O3 — CID 129277246

IUPACtert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)NNc1ccc(F)cn1
InChIInChI=1S/C16H23FN4O3/c1-15(2,3)24-14(23)21-9-5-8-16(21,4)13(22)20-19-12-7-6-11(17)10-18-12/h6-7,10H,5,8-9H2,1-4H3,(H,18,19)(H,20,22)/t16-/m0/s1
InChIKeyIJTNBOKPKRIFEW-INIZCTEOSA-N
MW338.38 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 129277246) has the molecular formula C16H23FN4O3 and a molecular weight of 338.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID129277246
Molecular FormulaC16H23FN4O3
Molecular Weight338.38 g/mol
Exact Mass338.18
IUPAC Nametert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)NNc1ccc(F)cn1
InChIInChI=1S/C16H23FN4O3/c1-15(2,3)24-14(23)21-9-5-8-16(21,4)13(22)20-19-12-7-6-11(17)10-18-12/h6-7,10H,5,8-9H2,1-4H3,(H,18,19)(H,20,22)/t16-/m0/s1
InChIKeyIJTNBOKPKRIFEW-INIZCTEOSA-N
XLogP2.45
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5-fluoro-2-pyridinyl)amino]carbamate
CID 124909096
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
4-[(5-fluoro-2-pyridinyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 135397639
tert-butyl 2-[(2-aminophenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 123872948
N'-(5-fluoro-2-pyridinyl)-4-azaspiro[2.5]octane-4-carbohydrazide
CID 86687264
tert-butyl 4-cyano-4-[(5-fluoro-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 59322301
tert-butyl (4E)-4-[(5-fluoro-2-pyridinyl)hydrazinylidene]-2-oxopyrrolidine-1-carboxylate
CID 166837005
tert-butyl (2S)-2-methyl-2-(3,3,3-trifluoropropanoyl)pyrrolidine-1-carboxylate
CID 177311829
tert-butyl 2-[(2-amino-4-chloro-3-methylphenyl)carbamoyl]-2-methylpyrrolidine-1-carboxylate
CID 118142608
tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate
CID 155007259
2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 42614787
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 27281688

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate (CID 129277246) is tert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@]1(C)C(=O)NNc1ccc(F)cn1.
What is the InChIKey of tert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is IJTNBOKPKRIFEW-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23FN4O3/c1-15(2,3)24-14(23)21-9-5-8-16(21,4)13(22)20-19-12-7-6-11(17)10-18-12/h6-7,10H,5,8-9H2,1-4H3,(H,18,19)(H,20,22)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 338.38 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(5-fluoro-2-pyridinyl)amino]carbamoyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 129277246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).