tert-butyl (2R,4S)-4-methyl-4-[[[4-octoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate

C29H42F3N3O6 — CID 89160344

IUPACtert-butyl (2R,4S)-4-methyl-4-[[[4-octoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate
SMILESC=C(C)[C@H]1OC[C@@](C)(C(=O)NNC(=O)c2ccc(OCCCCCCCC)c(C(F)(F)F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H42F3N3O6/c1-8-9-10-11-12-13-16-39-22-15-14-20(17-21(22)29(30,31)32)23(36)33-34-25(37)28(7)18-40-24(19(2)3)35(28)26(38)41-27(4,5)6/h14-15,17,24H,2,8-13,16,18H2,1,3-7H3,(H,33,36)(H,34,37)/t24-,28+/m1/s1
InChIKeyHNWKZLMUWZJLAA-YWEHKCAJSA-N
MW585.66 g/mol
LogP6.13
Rot. Bonds11

About tert-butyl (2R,4S)-4-methyl-4-[[[4-octoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate

tert-butyl (2R,4S)-4-methyl-4-[[[4-octoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate (PubChem CID 89160344) has the molecular formula C29H42F3N3O6 and a molecular weight of 585.66 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-methyl-4-[[[4-octoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-4-methyl-4-[[[4-octoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate
PubChem CID89160344
Molecular FormulaC29H42F3N3O6
Molecular Weight585.66 g/mol
Exact Mass585.30
IUPAC Nametert-butyl (2R,4S)-4-methyl-4-[[[4-octoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate
SMILESC=C(C)[C@H]1OC[C@@](C)(C(=O)NNC(=O)c2ccc(OCCCCCCCC)c(C(F)(F)F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C29H42F3N3O6/c1-8-9-10-11-12-13-16-39-22-15-14-20(17-21(22)29(30,31)32)23(36)33-34-25(37)28(7)18-40-24(19(2)3)35(28)26(38)41-27(4,5)6/h14-15,17,24H,2,8-13,16,18H2,1,3-7H3,(H,33,36)(H,34,37)/t24-,28+/m1/s1
InChIKeyHNWKZLMUWZJLAA-YWEHKCAJSA-N
XLogP6.13
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-methyl-4-[[[4-octoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-4-methyl-4-[[[4-octoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate (CID 89160344) is tert-butyl (2R,4S)-4-methyl-4-[[[4-octoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-4-methyl-4-[[[4-octoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-4-methyl-4-[[[4-octoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate is C=C(C)[C@H]1OC[C@@](C)(C(=O)NNC(=O)c2ccc(OCCCCCCCC)c(C(F)(F)F)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,4S)-4-methyl-4-[[[4-octoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate?
The InChIKey is HNWKZLMUWZJLAA-YWEHKCAJSA-N. The full InChI is InChI=1S/C29H42F3N3O6/c1-8-9-10-11-12-13-16-39-22-15-14-20(17-21(22)29(30,31)32)23(36)33-34-25(37)28(7)18-40-24(19(2)3)35(28)26(38)41-27(4,5)6/h14-15,17,24H,2,8-13,16,18H2,1,3-7H3,(H,33,36)(H,34,37)/t24-,28+/m1/s1.
What are the key properties of tert-butyl (2R,4S)-4-methyl-4-[[[4-octoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate?
tert-butyl (2R,4S)-4-methyl-4-[[[4-octoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate has a molecular weight of 585.66 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-4-methyl-4-[[[4-octoxy-3-(trifluoromethyl)benzoyl]amino]carbamoyl]-2-prop-1-en-2-yl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 89160344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).