3-O-benzyl 1-O-tert-butyl (2R)-2-[2-[5-(C-chloro-N-hydroxycarbonimidoyl)-4-cyclopropyl-1,2-oxazol-3-yl]butyl]propanedioate

C25H31ClN2O6 — CID 137216409

IUPAC3-O-benzyl 1-O-tert-butyl (2R)-2-[2-[5-(C-chloro-N-hydroxycarbonimidoyl)-4-cyclopropyl-1,2-oxazol-3-yl]butyl]propanedioate
SMILESCCC(C[C@H](C(=O)OCc1ccccc1)C(=O)OC(C)(C)C)c1noc(C(Cl)=NO)c1C1CC1
InChIInChI=1S/C25H31ClN2O6/c1-5-16(20-19(17-11-12-17)21(34-28-20)22(26)27-31)13-18(24(30)33-25(2,3)4)23(29)32-14-15-9-7-6-8-10-15/h6-10,16-18,31H,5,11-14H2,1-4H3/t16?,18-/m1/s1
InChIKeyOYRRMDFFXZRQFZ-UHUGOGIASA-N
MW490.98 g/mol
LogP5.51
Rot. Bonds10

About 3-O-benzyl 1-O-tert-butyl (2R)-2-[2-[5-(C-chloro-N-hydroxycarbonimidoyl)-4-cyclopropyl-1,2-oxazol-3-yl]butyl]propanedioate

3-O-benzyl 1-O-tert-butyl (2R)-2-[2-[5-(C-chloro-N-hydroxycarbonimidoyl)-4-cyclopropyl-1,2-oxazol-3-yl]butyl]propanedioate (PubChem CID 137216409) has the molecular formula C25H31ClN2O6 and a molecular weight of 490.98 g/mol. Its IUPAC name is 3-O-benzyl 1-O-tert-butyl (2R)-2-[2-[5-(C-chloro-N-hydroxycarbonimidoyl)-4-cyclopropyl-1,2-oxazol-3-yl]butyl]propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-tert-butyl (2R)-2-[2-[5-(C-chloro-N-hydroxycarbonimidoyl)-4-cyclopropyl-1,2-oxazol-3-yl]butyl]propanedioate
PubChem CID137216409
Molecular FormulaC25H31ClN2O6
Molecular Weight490.98 g/mol
Exact Mass490.19
IUPAC Name3-O-benzyl 1-O-tert-butyl (2R)-2-[2-[5-(C-chloro-N-hydroxycarbonimidoyl)-4-cyclopropyl-1,2-oxazol-3-yl]butyl]propanedioate
SMILESCCC(C[C@H](C(=O)OCc1ccccc1)C(=O)OC(C)(C)C)c1noc(C(Cl)=NO)c1C1CC1
InChIInChI=1S/C25H31ClN2O6/c1-5-16(20-19(17-11-12-17)21(34-28-20)22(26)27-31)13-18(24(30)33-25(2,3)4)23(29)32-14-15-9-7-6-8-10-15/h6-10,16-18,31H,5,11-14H2,1-4H3/t16?,18-/m1/s1
InChIKeyOYRRMDFFXZRQFZ-UHUGOGIASA-N
XLogP5.51
TPSA111.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.98
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 137058993
4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid
CID 121340170
5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate
CID 121340151
tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340121
3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate
CID 10770354
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
benzyl (2S)-2-[ethyl-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate
CID 67291803
1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate
CID 139755556
tert-butyl (2R)-2-(phenylmethoxymethyl)butanoate
CID 134963822
benzyl 2-(1,2-benzoxazol-3-yl)propanoate
CID 134527830

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-tert-butyl (2R)-2-[2-[5-(C-chloro-N-hydroxycarbonimidoyl)-4-cyclopropyl-1,2-oxazol-3-yl]butyl]propanedioate?
The IUPAC name of 3-O-benzyl 1-O-tert-butyl (2R)-2-[2-[5-(C-chloro-N-hydroxycarbonimidoyl)-4-cyclopropyl-1,2-oxazol-3-yl]butyl]propanedioate (CID 137216409) is 3-O-benzyl 1-O-tert-butyl (2R)-2-[2-[5-(C-chloro-N-hydroxycarbonimidoyl)-4-cyclopropyl-1,2-oxazol-3-yl]butyl]propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-tert-butyl (2R)-2-[2-[5-(C-chloro-N-hydroxycarbonimidoyl)-4-cyclopropyl-1,2-oxazol-3-yl]butyl]propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-tert-butyl (2R)-2-[2-[5-(C-chloro-N-hydroxycarbonimidoyl)-4-cyclopropyl-1,2-oxazol-3-yl]butyl]propanedioate is CCC(C[C@H](C(=O)OCc1ccccc1)C(=O)OC(C)(C)C)c1noc(C(Cl)=NO)c1C1CC1.
What is the InChIKey of 3-O-benzyl 1-O-tert-butyl (2R)-2-[2-[5-(C-chloro-N-hydroxycarbonimidoyl)-4-cyclopropyl-1,2-oxazol-3-yl]butyl]propanedioate?
The InChIKey is OYRRMDFFXZRQFZ-UHUGOGIASA-N. The full InChI is InChI=1S/C25H31ClN2O6/c1-5-16(20-19(17-11-12-17)21(34-28-20)22(26)27-31)13-18(24(30)33-25(2,3)4)23(29)32-14-15-9-7-6-8-10-15/h6-10,16-18,31H,5,11-14H2,1-4H3/t16?,18-/m1/s1.
What are the key properties of 3-O-benzyl 1-O-tert-butyl (2R)-2-[2-[5-(C-chloro-N-hydroxycarbonimidoyl)-4-cyclopropyl-1,2-oxazol-3-yl]butyl]propanedioate?
3-O-benzyl 1-O-tert-butyl (2R)-2-[2-[5-(C-chloro-N-hydroxycarbonimidoyl)-4-cyclopropyl-1,2-oxazol-3-yl]butyl]propanedioate has a molecular weight of 490.98 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-tert-butyl (2R)-2-[2-[5-(C-chloro-N-hydroxycarbonimidoyl)-4-cyclopropyl-1,2-oxazol-3-yl]butyl]propanedioate is sourced from PubChem (CID 137216409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).