tert-butyl N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate

C17H28FN3O3 — CID 58981715

IUPACtert-butyl N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CNc1cccc(F)n1
InChIInChI=1S/C17H28FN3O3/c1-5-6-8-12(20-16(23)24-17(2,3)4)13(22)11-19-15-10-7-9-14(18)21-15/h7,9-10,12-13,22H,5-6,8,11H2,1-4H3,(H,19,21)(H,20,23)/t12-,13-/m0/s1
InChIKeyKMEVDPDABYSIBK-STQMWFEESA-N
MW341.43 g/mol
LogP3.08
Rot. Bonds8

About tert-butyl N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate

tert-butyl N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate (PubChem CID 58981715) has the molecular formula C17H28FN3O3 and a molecular weight of 341.43 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate
PubChem CID58981715
Molecular FormulaC17H28FN3O3
Molecular Weight341.43 g/mol
Exact Mass341.21
IUPAC Nametert-butyl N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CNc1cccc(F)n1
InChIInChI=1S/C17H28FN3O3/c1-5-6-8-12(20-16(23)24-17(2,3)4)13(22)11-19-15-10-7-9-14(18)21-15/h7,9-10,12-13,22H,5-6,8,11H2,1-4H3,(H,19,21)(H,20,23)/t12-,13-/m0/s1
InChIKeyKMEVDPDABYSIBK-STQMWFEESA-N
XLogP3.08
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate (CID 58981715) is tert-butyl N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate is CCCC[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CNc1cccc(F)n1.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate?
The InChIKey is KMEVDPDABYSIBK-STQMWFEESA-N. The full InChI is InChI=1S/C17H28FN3O3/c1-5-6-8-12(20-16(23)24-17(2,3)4)13(22)11-19-15-10-7-9-14(18)21-15/h7,9-10,12-13,22H,5-6,8,11H2,1-4H3,(H,19,21)(H,20,23)/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate?
tert-butyl N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate has a molecular weight of 341.43 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-[(6-fluoro-2-pyridinyl)amino]-2-hydroxyheptan-3-yl]carbamate is sourced from PubChem (CID 58981715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).