tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate

C15H22FN3O2 — CID 99857975

IUPACtert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNc2ncccc2F)C1
InChIInChI=1S/C15H22FN3O2/c1-15(2,3)21-14(20)19-8-6-11(10-19)9-18-13-12(16)5-4-7-17-13/h4-5,7,11H,6,8-10H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyNCFXQEZNDIRXET-NSHDSACASA-N
MW295.36 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 99857975) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID99857975
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Nametert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNc2ncccc2F)C1
InChIInChI=1S/C15H22FN3O2/c1-15(2,3)21-14(20)19-8-6-11(10-19)9-18-13-12(16)5-4-7-17-13/h4-5,7,11H,6,8-10H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyNCFXQEZNDIRXET-NSHDSACASA-N
XLogP2.89
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 86318245
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tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
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tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
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tert-butyl (3S)-3-[(pyrazin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97171199
tert-butyl 3-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate (CID 99857975) is tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CNc2ncccc2F)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is NCFXQEZNDIRXET-NSHDSACASA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-15(2,3)21-14(20)19-8-6-11(10-19)9-18-13-12(16)5-4-7-17-13/h4-5,7,11H,6,8-10H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 295.36 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 99857975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).