(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetic acid;(4S)-3-[(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one

C26H31F4N7O5 — CID 157104392

IUPAC(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetic acid;(4S)-3-[(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=N[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C1CCC(F)(F)CC1.[N-]=[N+]=N[C@H](C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C18H20F2N4O3.C8H11F2N3O2/c19-18(20)8-6-13(7-9-18)15(22-23-21)16(25)24-14(11-27-17(24)26)10-12-4-2-1-3-5-12;9-8(10)3-1-5(2-4-8)6(7(14)15)12-13-11/h1-5,13-15H,6-11H2;5-6H,1-4H2,(H,14,15)/t14-,15-;6-/m00/s1
InChIKeyAGDDKLGPVMXSAI-VBJOYHMQSA-N
MW597.57 g/mol
LogP6.66
Rot. Bonds8

About (2S)-2-azido-2-(4,4-difluorocyclohexyl)acetic acid;(4S)-3-[(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one

(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetic acid;(4S)-3-[(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one (PubChem CID 157104392) has the molecular formula C26H31F4N7O5 and a molecular weight of 597.57 g/mol. Its IUPAC name is (2S)-2-azido-2-(4,4-difluorocyclohexyl)acetic acid;(4S)-3-[(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetic acid;(4S)-3-[(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
PubChem CID157104392
Molecular FormulaC26H31F4N7O5
Molecular Weight597.57 g/mol
Exact Mass597.23
IUPAC Name(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetic acid;(4S)-3-[(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
SMILES[N-]=[N+]=N[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C1CCC(F)(F)CC1.[N-]=[N+]=N[C@H](C(=O)O)C1CCC(F)(F)CC1
InChIInChI=1S/C18H20F2N4O3.C8H11F2N3O2/c19-18(20)8-6-13(7-9-18)15(22-23-21)16(25)24-14(11-27-17(24)26)10-12-4-2-1-3-5-12;9-8(10)3-1-5(2-4-8)6(7(14)15)12-13-11/h1-5,13-15H,6-11H2;5-6H,1-4H2,(H,14,15)/t14-,15-;6-/m00/s1
InChIKeyAGDDKLGPVMXSAI-VBJOYHMQSA-N
XLogP6.66
TPSA181.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.57
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4S)-3-[(2R)-2-azidopropanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 15597778
(4S)-3-[(2S)-2-azido-2-(1-methylcyclopentyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 58208642
(4S)-3-[(2S)-2-azido-2-(4-methyloxan-4-yl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 58678655
(4S)-3-[(2S)-2-azido-4-ethylhexanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 90856066
(4R)-3-[(2S)-2-azido-3-butylheptanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 86586539
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
3-[2-azido-3,3-bis(4-chlorophenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 90686160
3-[(2S)-2-azido-3-(2-tert-butylphenyl)propanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 57103896
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138
(4S)-3-[(2S)-2-azido-2-(4-methoxyphenyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10546847
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azido-2-(4,4-difluorocyclohexyl)acetic acid;(4S)-3-[(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one?
The IUPAC name of (2S)-2-azido-2-(4,4-difluorocyclohexyl)acetic acid;(4S)-3-[(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one (CID 157104392) is (2S)-2-azido-2-(4,4-difluorocyclohexyl)acetic acid;(4S)-3-[(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (2S)-2-azido-2-(4,4-difluorocyclohexyl)acetic acid;(4S)-3-[(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one?
The canonical SMILES for (2S)-2-azido-2-(4,4-difluorocyclohexyl)acetic acid;(4S)-3-[(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one is [N-]=[N+]=N[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C1CCC(F)(F)CC1.[N-]=[N+]=N[C@H](C(=O)O)C1CCC(F)(F)CC1.
What is the InChIKey of (2S)-2-azido-2-(4,4-difluorocyclohexyl)acetic acid;(4S)-3-[(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one?
The InChIKey is AGDDKLGPVMXSAI-VBJOYHMQSA-N. The full InChI is InChI=1S/C18H20F2N4O3.C8H11F2N3O2/c19-18(20)8-6-13(7-9-18)15(22-23-21)16(25)24-14(11-27-17(24)26)10-12-4-2-1-3-5-12;9-8(10)3-1-5(2-4-8)6(7(14)15)12-13-11/h1-5,13-15H,6-11H2;5-6H,1-4H2,(H,14,15)/t14-,15-;6-/m00/s1.
What are the key properties of (2S)-2-azido-2-(4,4-difluorocyclohexyl)acetic acid;(4S)-3-[(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one?
(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetic acid;(4S)-3-[(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one has a molecular weight of 597.57 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azido-2-(4,4-difluorocyclohexyl)acetic acid;(4S)-3-[(2S)-2-azido-2-(4,4-difluorocyclohexyl)acetyl]-4-benzyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 157104392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).