tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate

C16H20ClFN2O3 — CID 157282484

IUPACtert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)Nc1ncc(Cl)cc1F)C1CC1
InChIInChI=1S/C16H20ClFN2O3/c1-16(2,3)23-13(21)7-11(9-4-5-9)15(22)20-14-12(18)6-10(17)8-19-14/h6,8-9,11H,4-5,7H2,1-3H3,(H,19,20,22)/t11-/m0/s1
InChIKeyXCBHCONAVGQWAX-NSHDSACASA-N
MW342.80 g/mol
LogP3.57
Rot. Bonds5

About tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate

tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate (PubChem CID 157282484) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate
PubChem CID157282484
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Nametert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)Nc1ncc(Cl)cc1F)C1CC1
InChIInChI=1S/C16H20ClFN2O3/c1-16(2,3)23-13(21)7-11(9-4-5-9)15(22)20-14-12(18)6-10(17)8-19-14/h6,8-9,11H,4-5,7H2,1-3H3,(H,19,20,22)/t11-/m0/s1
InChIKeyXCBHCONAVGQWAX-NSHDSACASA-N
XLogP3.57
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate (CID 157282484) is tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate is CC(C)(C)OC(=O)C[C@H](C(=O)Nc1ncc(Cl)cc1F)C1CC1.
What is the InChIKey of tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate?
The InChIKey is XCBHCONAVGQWAX-NSHDSACASA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c1-16(2,3)23-13(21)7-11(9-4-5-9)15(22)20-14-12(18)6-10(17)8-19-14/h6,8-9,11H,4-5,7H2,1-3H3,(H,19,20,22)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate?
tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate has a molecular weight of 342.80 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(5-chloro-3-fluoro-2-pyridinyl)amino]-3-cyclopropyl-4-oxobutanoate is sourced from PubChem (CID 157282484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).