tert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C14H25FN4O4 — CID 166000415

IUPACtert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](F)CN=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C14H25FN4O4/c1-13(2,3)22-11(20)10(7-9(15)8-17-19-16)18-12(21)23-14(4,5)6/h9-10H,7-8H2,1-6H3,(H,18,21)/t9-,10-/m0/s1
InChIKeyKVHPLNIYOJMNJS-UWVGGRQHSA-N
MW332.38 g/mol
LogP3.26
Rot. Bonds6

About tert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

tert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 166000415) has the molecular formula C14H25FN4O4 and a molecular weight of 332.38 g/mol. Its IUPAC name is tert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID166000415
Molecular FormulaC14H25FN4O4
Molecular Weight332.38 g/mol
Exact Mass332.19
IUPAC Nametert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](C[C@H](F)CN=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C14H25FN4O4/c1-13(2,3)22-11(20)10(7-9(15)8-17-19-16)18-12(21)23-14(4,5)6/h9-10H,7-8H2,1-6H3,(H,18,21)/t9-,10-/m0/s1
InChIKeyKVHPLNIYOJMNJS-UWVGGRQHSA-N
XLogP3.26
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3R,5R)-6-azido-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 91233728
methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23385789
4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 18423821
ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102004003
(2S,4R)-5-azido-4-fluoro-2-(prop-2-enoxycarbonylamino)pentanoic acid
CID 167736120
ditert-butyl (2S,4S)-2-(3-fluoropropyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58185188
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 123400518
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
propan-2-yl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 141230697

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of tert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 166000415) is tert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for tert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for tert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CC(C)(C)OC(=O)N[C@@H](C[C@H](F)CN=[N+]=[N-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is KVHPLNIYOJMNJS-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H25FN4O4/c1-13(2,3)22-11(20)10(7-9(15)8-17-19-16)18-12(21)23-14(4,5)6/h9-10H,7-8H2,1-6H3,(H,18,21)/t9-,10-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
tert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 332.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-5-azido-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 166000415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).